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CHEMSTAR-ZINC04513328

 MMsINC code: MMs01113968
Type: Neutral
Formula: C18H16N2O3S2
SMILES:   S(c1ccc(cc1)C)c1oc(cc1)C=C1C(=O)N(C)C(=S)N(C)C1=O
InChI:   InChI=1/C18H16N2O3S2/c1-11-4-7-13(8-5-11)25-15-9-6-12(23-15)10-14-16(21)19(2)18(24)20(3)17(14)22/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -7.23441  SlogP: 3.33792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145799  Sterimol/B1: 2.47761  Sterimol/B2: 3.18075  Sterimol/B3: 5.93142
  Sterimol/B4: 7.10049  Sterimol/L: 16.7072 
 
 Surface and Volume Properties
  Accessible surface: 602.021  Positive charged surface: 351.093  Negative charged surface: 250.928  Volume: 332.625
  Hydrophobic surface: 487.344  Hydrophilic surface: 114.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.