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IBS-ZINC02334230

 MMsINC code: MMs01835375
Type: Neutral
Formula: C13H13N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C13H13N3O2S/c1-9(10-5-3-2-4-6-10)15-11(17)12(18)16-13-14-7-8-19-13/h2-9H,1H3,(H,15,17)(H,14,16,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -3.32602  SlogP: 2.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502092  Sterimol/B1: 2.18737  Sterimol/B2: 2.35724  Sterimol/B3: 4.63864
  Sterimol/B4: 6.26887  Sterimol/L: 16.2983 
 
 Surface and Volume Properties
  Accessible surface: 510.847  Positive charged surface: 283.056  Negative charged surface: 227.791  Volume: 250.625
  Hydrophobic surface: 370.04  Hydrophilic surface: 140.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.