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PUBCHEM-ZINC01244631

 MMsINC code: MMs02791222
Type: Neutral
Formula: C23H17N3O3S2
SMILES:   S1C2=C(SC3C(C2c2c4c(n(c2)Cc2ccccc2)cccc4)C(=O)NC3=O)NC1=O
InChI:   InChI=1/C23H17N3O3S2/c27-20-17-16(19-22(25-23(29)31-19)30-18(17)21(28)24-20)14-11-26(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11,16-18H,10H2,(H,25,29)(H,24,27,28)/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.539 g/mol  logS: -6.31862  SlogP: 4.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27534  Sterimol/B1: 3.27525  Sterimol/B2: 3.99398  Sterimol/B3: 7.19093
  Sterimol/B4: 8.39937  Sterimol/L: 14.6356 
 
 Surface and Volume Properties
  Accessible surface: 645.286  Positive charged surface: 318.453  Negative charged surface: 325.992  Volume: 387
  Hydrophobic surface: 361.581  Hydrophilic surface: 283.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.