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IBS-ZINC06669667

 MMsINC code: MMs01965024
Type: Neutral
Formula: C14H13N5O2S
SMILES:   s1ccnc1NC(=O)CCCN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C14H13N5O2S/c20-12(16-14-15-7-9-22-14)6-3-8-19-13(21)10-4-1-2-5-11(10)17-18-19/h1-2,4-5,7,9H,3,6,8H2,(H,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.357 g/mol  logS: -3.30621  SlogP: 3.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495645  Sterimol/B1: 2.89422  Sterimol/B2: 3.22002  Sterimol/B3: 4.78609
  Sterimol/B4: 5.36907  Sterimol/L: 18.6382 
 
 Surface and Volume Properties
  Accessible surface: 551.205  Positive charged surface: 314.912  Negative charged surface: 236.293  Volume: 276.875
  Hydrophobic surface: 442.729  Hydrophilic surface: 108.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.