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ASINEX-ZINC00317377

 MMsINC code: MMs00117421
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H23N3O2S/c1-12-7-9-14(10-8-12)17-20-21-18(23-17)24-11-16(22)19-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=53.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -7.29445  SlogP: 3.83202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398271  Sterimol/B1: 3.42735  Sterimol/B2: 3.9763  Sterimol/B3: 4.01391
  Sterimol/B4: 4.57289  Sterimol/L: 20.2769 
 
 Surface and Volume Properties
  Accessible surface: 628.099  Positive charged surface: 382.008  Negative charged surface: 246.091  Volume: 334.375
  Hydrophobic surface: 474.107  Hydrophilic surface: 153.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.