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ENAMINE-ZINC03451498

 MMsINC code: MMs01450939
Type: Neutral
Formula: C18H22N4O5S2
SMILES:   S1CC2(NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)CC1
InChI:   InChI=1/C18H22N4O5S2/c23-15(12-22-16(24)18(19-17(22)25)6-11-28-13-18)20-7-9-21(10-8-20)29(26,27)14-4-2-1-3-5-14/h1-5H,6-13H2,(H,19,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.529 g/mol  logS: -3.3003  SlogP: -0.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660957  Sterimol/B1: 2.82114  Sterimol/B2: 2.98869  Sterimol/B3: 5.36511
  Sterimol/B4: 5.95094  Sterimol/L: 19.3979 
 
 Surface and Volume Properties
  Accessible surface: 656.966  Positive charged surface: 398.098  Negative charged surface: 258.868  Volume: 370.25
  Hydrophobic surface: 440.634  Hydrophilic surface: 216.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.