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CHEMBRIDGE-ZINC04725649

 MMsINC code: MMs00780904
Type: Neutral
Formula: C17H14N4O3S
SMILES:   S(C)c1ncc(cn1)\C=C/1\C(=O)N(c2ccc(cc2)C)C(=O)NC\1=O
InChI:   InChI=1/C17H14N4O3S/c1-10-3-5-12(6-4-10)21-15(23)13(14(22)20-17(21)24)7-11-8-18-16(25-2)19-9-11/h3-9H,1-2H3,(H,20,22,24)/b13-7-

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Potential Energy
Epot(MMFF94)=68.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -5.52889  SlogP: 2.17332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102755  Sterimol/B1: 3.43948  Sterimol/B2: 3.8757  Sterimol/B3: 4.01085
  Sterimol/B4: 9.05564  Sterimol/L: 14.2092 
 
 Surface and Volume Properties
  Accessible surface: 576.916  Positive charged surface: 335.72  Negative charged surface: 241.196  Volume: 311.375
  Hydrophobic surface: 385.458  Hydrophilic surface: 191.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.