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ASINEX-ZINC00891571

 MMsINC code: MMs00209602
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nc2cc(OCC)ccc2cc1C#N
InChI:   InChI=1/C21H25N3O2S/c1-3-26-17-9-8-15-10-16(12-22)21(24-19(15)11-17)27-13-20(25)23-18-7-5-4-6-14(18)2/h8-11,14,18H,3-7,13H2,1-2H3,(H,23,25)/t14-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=64.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.88008  SlogP: 4.29218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364255  Sterimol/B1: 1.99776  Sterimol/B2: 3.50509  Sterimol/B3: 4.46491
  Sterimol/B4: 11.6244  Sterimol/L: 19.3433 
 
 Surface and Volume Properties
  Accessible surface: 692.828  Positive charged surface: 452.723  Negative charged surface: 234.696  Volume: 376.25
  Hydrophobic surface: 489.932  Hydrophilic surface: 202.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.