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PUBCHEM-ZINC02137128

 MMsINC code: MMs02875759
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccc(NC(=S)NC(=O)C)cc1
InChI:   InChI=1/C15H19N3O3S2/c1-4-10-18(11-5-2)23(20,21)14-8-6-13(7-9-14)17-15(22)16-12(3)19/h4-9H,1-2,10-11H2,3H3,(H2,16,17,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -3.96384  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609028  Sterimol/B1: 2.92557  Sterimol/B2: 4.27014  Sterimol/B3: 4.84622
  Sterimol/B4: 4.90583  Sterimol/L: 18.8295 
 
 Surface and Volume Properties
  Accessible surface: 591.813  Positive charged surface: 321.876  Negative charged surface: 269.936  Volume: 319.625
  Hydrophobic surface: 314.303  Hydrophilic surface: 277.51
 
 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.