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CHEMDIV-ZINC04960693

 MMsINC code: MMs00974108
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccc(nc1)N1C(Nc2cc(SC)ccc2)c2c(cccc2)C1=O
InChI:   InChI=1/C20H16ClN3OS/c1-26-15-6-4-5-14(11-15)23-19-16-7-2-3-8-17(16)20(25)24(19)18-10-9-13(21)12-22-18/h2-12,19,23H,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -5.65162  SlogP: 5.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785629  Sterimol/B1: 3.20748  Sterimol/B2: 3.80211  Sterimol/B3: 4.88959
  Sterimol/B4: 9.26635  Sterimol/L: 16.1841 
 
 Surface and Volume Properties
  Accessible surface: 602.751  Positive charged surface: 303.632  Negative charged surface: 299.119  Volume: 344.75
  Hydrophobic surface: 496.547  Hydrophilic surface: 106.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.