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PUBCHEM-ZINC00652130

 MMsINC code: MMs02720583
Type: Neutral
Formula: C21H16N2O2S2
SMILES:   s1c(C)c(-c2ccccc2)c(C(=O)N)c1NC(=O)c1c2c(sc1)cccc2
InChI:   InChI=1/C21H16N2O2S2/c1-12-17(13-7-3-2-4-8-13)18(19(22)24)21(27-12)23-20(25)15-11-26-16-10-6-5-9-14(15)16/h2-11H,1H3,(H2,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=85.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.8122  SlogP: 5.28942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285301  Sterimol/B1: 2.36846  Sterimol/B2: 2.77415  Sterimol/B3: 3.83086
  Sterimol/B4: 7.95475  Sterimol/L: 19.1071 
 
 Surface and Volume Properties
  Accessible surface: 623.511  Positive charged surface: 299.849  Negative charged surface: 318.236  Volume: 352.625
  Hydrophobic surface: 513.396  Hydrophilic surface: 110.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.