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ENAMINE-ZINC02620817

MMsINC code: MMs01255225

Type: Neutral
Formula: C13H19N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)CCNC(=O)C)cc1
InChI:   InChI=1/C13H19N3O4S/c1-10(17)14-9-8-13(18)15-11-4-6-12(7-5-11)21(19,20)16(2)3/h4-7H,8-9H2,1-3H3,(H,14,17)(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.378 g/mol  logS: -1.56238  SlogP: 0.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287083  Sterimol/B1: 3.03434  Sterimol/B2: 3.65614  Sterimol/B3: 3.95926
  Sterimol/B4: 4.59648  Sterimol/L: 19.0175 
 
 Surface and Volume Properties
  Accessible surface: 562.047  Positive charged surface: 384.466  Negative charged surface: 177.581  Volume: 283.875
  Hydrophobic surface: 405.748  Hydrophilic surface: 156.299
 
 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.