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PUBCHEM-ZINC00950193

 MMsINC code: MMs02744129
Type: Neutral
Formula: C23H17N3O3S2
SMILES:   S1C2=C(SC3C(C2c2c4c(n(c2)C)cccc4)C(=O)NC3=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C23H17N3O3S2/c1-25-11-14(13-9-5-6-10-15(13)25)16-17-18(21(28)24-20(17)27)30-22-19(16)31-23(29)26(22)12-7-3-2-4-8-12/h2-11,16-18H,1H3,(H,24,27,28)/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.539 g/mol  logS: -6.26859  SlogP: 4.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135687  Sterimol/B1: 2.15454  Sterimol/B2: 2.9507  Sterimol/B3: 5.64865
  Sterimol/B4: 8.9763  Sterimol/L: 17.7279 
 
 Surface and Volume Properties
  Accessible surface: 648.233  Positive charged surface: 356.401  Negative charged surface: 289.775  Volume: 385.625
  Hydrophobic surface: 444.503  Hydrophilic surface: 203.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.