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OTAVA-ZINC01747981

MMsINC code: MMs02561180

Type: Neutral
Formula: C18H12N4O5S3
SMILES:   s1c2c(cc1C(=O)Nc1ccc(S(=O)(=O)Nc3sccn3)cc1)cc([N+](=O)[O-])c
c2
InChI:   InChI=1/C18H12N4O5S3/c23-17(16-10-11-9-13(22(24)25)3-6-15(11)29-16)20-12-1-4-14(5-2-12)30(26,27)21-18-19-7-8-28-18/h1-10H,(H,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=77.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.515 g/mol  logS: -6.93166  SlogP: 4.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236677  Sterimol/B1: 3.0634  Sterimol/B2: 3.66272  Sterimol/B3: 3.82516
  Sterimol/B4: 6.56315  Sterimol/L: 20.6388 
 
 Surface and Volume Properties
  Accessible surface: 655.882  Positive charged surface: 272.75  Negative charged surface: 378.231  Volume: 361.625
  Hydrophobic surface: 422.835  Hydrophilic surface: 233.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules: no related molecules available.