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CHEMSTAR-ZINC00502950

MMsINC code: MMs01075495

Type: Neutral
Formula: C13H17N3O2S
SMILES:   S=C(Nc1ccc(NC(=O)C)cc1)NC(=O)CCC
InChI:   InChI=1/C13H17N3O2S/c1-3-4-12(18)16-13(19)15-11-7-5-10(6-8-11)14-9(2)17/h5-8H,3-4H2,1-2H3,(H,14,17)(H2,15,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -3.98426  SlogP: 2.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180881  Sterimol/B1: 2.78667  Sterimol/B2: 2.87066  Sterimol/B3: 3.0354
  Sterimol/B4: 4.97907  Sterimol/L: 18.5992 
 
 Surface and Volume Properties
  Accessible surface: 537.681  Positive charged surface: 341.37  Negative charged surface: 196.311  Volume: 261.875
  Hydrophobic surface: 344.624  Hydrophilic surface: 193.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.