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PUBCHEM-ZINC02455857

 MMsINC code: MMs02888098
Type: Neutral
Formula: C16H13N5O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2=CN=C3SCCN3C2=O)cc1
InChI:   InChI=1/C16H13N5O4S3/c22-13(12-9-18-16-21(14(12)23)6-8-27-16)19-10-1-3-11(4-2-10)28(24,25)20-15-17-5-7-26-15/h1-5,7,9H,6,8H2,(H,17,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=42.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.509 g/mol  logS: -4.89652  SlogP: 1.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608093  Sterimol/B1: 3.02171  Sterimol/B2: 3.95972  Sterimol/B3: 4.16175
  Sterimol/B4: 6.96772  Sterimol/L: 18.0568 
 
 Surface and Volume Properties
  Accessible surface: 619.394  Positive charged surface: 350.042  Negative charged surface: 269.352  Volume: 341.875
  Hydrophobic surface: 367.005  Hydrophilic surface: 252.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.