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IBS-ZINC02376978

 MMsINC code: MMs01847327
Type: Neutral
Formula: C17H12F2N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(F)c(F)cc2)cc1
InChI:   InChI=1/C17H12F2N4O3S3/c18-13-6-1-10(9-14(13)19)15(24)22-16(27)21-11-2-4-12(5-3-11)29(25,26)23-17-20-7-8-28-17/h1-9H,(H,20,23)(H2,21,22,24,27)

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Potential Energy
Epot(MMFF94)=114.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.502 g/mol  logS: -6.54153  SlogP: 3.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249558  Sterimol/B1: 2.7014  Sterimol/B2: 3.83736  Sterimol/B3: 3.96472
  Sterimol/B4: 6.31103  Sterimol/L: 19.5694 
 
 Surface and Volume Properties
  Accessible surface: 640.11  Positive charged surface: 294.426  Negative charged surface: 345.684  Volume: 345.375
  Hydrophobic surface: 419.467  Hydrophilic surface: 220.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.