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CHEMBRIDGE-ZINC04158672

 MMsINC code: MMs00763893
Type: Neutral
Formula: C21H17NO3S2
SMILES:   S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S
InChI:   InChI=1/C21H17NO3S2/c1-14(12-15-8-4-2-5-9-15)13-17-19(23)22(21(26)27-17)18(20(24)25)16-10-6-3-7-11-16/h2-13,18H,1H3,(H,24,25)/b14-12+,17-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -7.15136  SlogP: 4.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060004  Sterimol/B1: 3.74114  Sterimol/B2: 4.68422  Sterimol/B3: 5.0433
  Sterimol/B4: 5.5854  Sterimol/L: 18.443 
 
 Surface and Volume Properties
  Accessible surface: 633.376  Positive charged surface: 291.697  Negative charged surface: 341.679  Volume: 354
  Hydrophobic surface: 444.359  Hydrophilic surface: 189.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00763894
CHEMBRIDGE-ZINC04158672