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ANALYTICONDISCOVERY-ZINC03842110

 MMsINC code: MMs00028895
Type: Neutral
Formula: C24H33N5O4S
SMILES:   S=C(NC1C2OCC(n3nnc(c3)CC3CCCCC3)C2OC1)Nc1cc(OC)cc(OC)c1
InChI:   InChI=1/C24H33N5O4S/c1-30-18-9-16(10-19(11-18)31-2)25-24(34)26-20-13-32-23-21(14-33-22(20)23)29-12-17(27-28-29)8-15-6-4-3-5-7-15/h9-12,15,20-23H,3-8,13-14H2,1-2H3,(H2,25,26,34)/t20-,21-,22+,23+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.625 g/mol  logS: -5.96242  SlogP: 3.20747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192652  Sterimol/B1: 2.46342  Sterimol/B2: 3.80566  Sterimol/B3: 4.14897
  Sterimol/B4: 7.46739  Sterimol/L: 24.6075 
 
 Surface and Volume Properties
  Accessible surface: 805.992  Positive charged surface: 607.707  Negative charged surface: 198.286  Volume: 458.625
  Hydrophobic surface: 633.307  Hydrophilic surface: 172.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.