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ANALYTICONDISCOVERY-ZINC04147817

 MMsINC code: MMs00029107
Type: Neutral
Formula: C23H20N10O3S
SMILES:   S=C(NC1C2OCC(n3nnnc3Oc3ccc(-n4ncnc4)cc3)C2OC1)Nc1cc(ccc1)C#N
InChI:   InChI=1/C23H20N10O3S/c24-9-14-2-1-3-15(8-14)27-22(37)28-18-10-34-21-19(11-35-20(18)21)33-23(29-30-31-33)36-17-6-4-16(5-7-17)32-13-25-12-26-32/h1-8,12-13,18-21H,10-11H2,(H2,27,28,37)/t18-,19-,20+,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.546 g/mol  logS: -5.91847  SlogP: 1.70718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03366  Sterimol/B1: 2.25976  Sterimol/B2: 4.07097  Sterimol/B3: 5.27862
  Sterimol/B4: 6.35805  Sterimol/L: 26.019 
 
 Surface and Volume Properties
  Accessible surface: 802.924  Positive charged surface: 462.726  Negative charged surface: 305.432  Volume: 446.5
  Hydrophobic surface: 507.084  Hydrophilic surface: 295.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.