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ENAMINE-ZINC05262511

 MMsINC code: MMs01603863
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)NC(CCC)c1ccccc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C20H24N4O2S/c1-3-9-16(15-10-6-5-7-11-15)21-18(25)14-27-20-23-22-19(24(20)4-2)17-12-8-13-26-17/h5-8,10-13,16H,3-4,9,14H2,1-2H3,(H,21,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -7.06552  SlogP: 4.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646982  Sterimol/B1: 2.31684  Sterimol/B2: 2.48763  Sterimol/B3: 5.98039
  Sterimol/B4: 8.67525  Sterimol/L: 19.6931 
 
 Surface and Volume Properties
  Accessible surface: 693.077  Positive charged surface: 415.491  Negative charged surface: 277.585  Volume: 373.375
  Hydrophobic surface: 553.165  Hydrophilic surface: 139.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.