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AURORAFEINCHEMIE-ZINC05350567

 MMsINC code: MMs00474734
Type: Neutral
Formula: C15H21N3O4S
SMILES:   S(CCC(NC(=O)Nc1cc(NC(=O)C)ccc1)C(OC)=O)C
InChI:   InChI=1/C15H21N3O4S/c1-10(19)16-11-5-4-6-12(9-11)17-15(21)18-13(7-8-23-3)14(20)22-2/h4-6,9,13H,7-8H2,1-3H3,(H,16,19)(H2,17,18,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -3.23946  SlogP: 2.0612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837739  Sterimol/B1: 2.40733  Sterimol/B2: 5.20066  Sterimol/B3: 5.47452
  Sterimol/B4: 6.57998  Sterimol/L: 17.1202 
 
 Surface and Volume Properties
  Accessible surface: 637.167  Positive charged surface: 417.017  Negative charged surface: 220.15  Volume: 316.375
  Hydrophobic surface: 462.714  Hydrophilic surface: 174.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.