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ENAMINE-ZINC03455932

 MMsINC code: MMs01453935
Type: Neutral
Formula: C14H15N3O5S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CN1/C(/SCC1=O)=C/C(OCC)=O
InChI:   InChI=1/C14H15N3O5S2/c1-2-22-12(20)5-11-17(10(19)7-24-11)6-9(18)16-14-8(13(15)21)3-4-23-14/h3-5H,2,6-7H2,1H3,(H2,15,21)(H,16,18)/b11-5-

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Potential Energy
Epot(MMFF94)=59.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.422 g/mol  logS: -4.37411  SlogP: 0.7654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104017  Sterimol/B1: 2.01143  Sterimol/B2: 3.76473  Sterimol/B3: 5.09005
  Sterimol/B4: 10.0621  Sterimol/L: 15.2796 
 
 Surface and Volume Properties
  Accessible surface: 595.278  Positive charged surface: 345.365  Negative charged surface: 249.913  Volume: 306.375
  Hydrophobic surface: 330.636  Hydrophilic surface: 264.642
 
 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.