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IFLAB-ZINC02720575

 MMsINC code: MMs02001730
Type: Neutral
Formula: C16H13N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C16H13N5O2S2/c1-21-14(23)13-12(9-4-2-3-5-10(9)18-13)20-16(21)25-8-11(22)19-15-17-6-7-24-15/h2-7,18H,8H2,1H3,(H,17,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.445 g/mol  logS: -5.04392  SlogP: 3.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00442129  Sterimol/B1: 2.1895  Sterimol/B2: 2.37609  Sterimol/B3: 2.37699
  Sterimol/B4: 10.0385  Sterimol/L: 18.2389 
 
 Surface and Volume Properties
  Accessible surface: 590.364  Positive charged surface: 349.803  Negative charged surface: 235.295  Volume: 317.75
  Hydrophobic surface: 410.3  Hydrophilic surface: 180.064
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.