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CHEMDIV-ZINC05108738

 MMsINC code: MMs00989796
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C19H18N4O2S/c1-12(14-6-4-3-5-7-14)20-18(24)11-22-19(25)16-10-17-15(8-9-26-17)23(16)13(2)21-22/h3-10,12H,11H2,1-2H3,(H,20,24)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.40228  SlogP: 3.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559314  Sterimol/B1: 2.22652  Sterimol/B2: 3.29931  Sterimol/B3: 3.99247
  Sterimol/B4: 7.22365  Sterimol/L: 19.3911 
 
 Surface and Volume Properties
  Accessible surface: 615.741  Positive charged surface: 325.458  Negative charged surface: 290.283  Volume: 341
  Hydrophobic surface: 500.378  Hydrophilic surface: 115.363
 
 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.