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IBS-ZINC00503850

 MMsINC code: MMs01742160
Type: Neutral
Formula: C15H15N3OS
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1\N=C\c1cccnc1
InChI:   InChI=1/C15H15N3OS/c16-14(19)13-11-5-1-2-6-12(11)20-15(13)18-9-10-4-3-7-17-8-10/h3-4,7-9H,1-2,5-6H2,(H2,16,19)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -3.35742  SlogP: 2.87134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272558  Sterimol/B1: 2.96343  Sterimol/B2: 3.17575  Sterimol/B3: 3.22368
  Sterimol/B4: 6.28051  Sterimol/L: 15.9836 
 
 Surface and Volume Properties
  Accessible surface: 512.925  Positive charged surface: 357.202  Negative charged surface: 155.722  Volume: 267.75
  Hydrophobic surface: 387.665  Hydrophilic surface: 125.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.