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CHEMBRIDGE-ZINC00460065

 MMsINC code: MMs00622518
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C18H19N3O2S/c1-10-6-7-11(2)13(9-10)20-17(22)15-12(3)19-18(23)21-16(15)14-5-4-8-24-14/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.54688  SlogP: 3.72704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248132  Sterimol/B1: 2.37404  Sterimol/B2: 4.80082  Sterimol/B3: 6.28205
  Sterimol/B4: 6.81612  Sterimol/L: 14.5819 
 
 Surface and Volume Properties
  Accessible surface: 561.653  Positive charged surface: 307.762  Negative charged surface: 253.892  Volume: 321
  Hydrophobic surface: 446.954  Hydrophilic surface: 114.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.