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OTAVA-ZINC05553820

 MMsINC code: MMs02601635
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1cc(NC(=O)C(N2C=Nc3sc(cc3C2=O)C)C)c(cc1)C
InChI:   InChI=1/C17H16ClN3O2S/c1-9-4-5-12(18)7-14(9)20-15(22)11(3)21-8-19-16-13(17(21)23)6-10(2)24-16/h4-8,11H,1-3H3,(H,20,22)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.47854  SlogP: 4.16114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800456  Sterimol/B1: 2.44639  Sterimol/B2: 2.47791  Sterimol/B3: 5.34552
  Sterimol/B4: 7.72272  Sterimol/L: 17.2445 
 
 Surface and Volume Properties
  Accessible surface: 595.505  Positive charged surface: 285.716  Negative charged surface: 309.789  Volume: 318.5
  Hydrophobic surface: 491  Hydrophilic surface: 104.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.