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ANALYTICONDISCOVERY-ZINC08295019

 MMsINC code: MMs00039104
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3NCCC3)C2=O)cc1
InChI:   InChI=1/C21H22N4O3S/c26-19-18-11-24(21(28)17-2-1-6-22-17)7-8-25(18)20(27)15-10-13(3-4-16(15)23-19)14-5-9-29-12-14/h3-5,9-10,12,17-18,22H,1-2,6-8,11H2,(H,23,26)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.39082  SlogP: 1.7722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416608  Sterimol/B1: 3.19591  Sterimol/B2: 3.20682  Sterimol/B3: 4.23308
  Sterimol/B4: 6.04143  Sterimol/L: 20.32 
 
 Surface and Volume Properties
  Accessible surface: 633.809  Positive charged surface: 377.573  Negative charged surface: 256.236  Volume: 368.375
  Hydrophobic surface: 494.766  Hydrophilic surface: 139.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00039105
ANALYTICONDISCOVERY-ZINC08295019