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ASINEX-ZINC00887593

 MMsINC code: MMs00208612
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(CC(=O)Nc1c(cc(cc1C)C)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H22N4O3S/c1-5-25-17(24)13-8-20-18(22-16(13)19)26-9-14(23)21-15-11(3)6-10(2)7-12(15)4/h6-8H,5,9H2,1-4H3,(H,21,23)(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=73.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -5.44325  SlogP: 2.89156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281768  Sterimol/B1: 2.33092  Sterimol/B2: 3.08444  Sterimol/B3: 4.22507
  Sterimol/B4: 7.71879  Sterimol/L: 20.8738 
 
 Surface and Volume Properties
  Accessible surface: 669.52  Positive charged surface: 454.942  Negative charged surface: 214.578  Volume: 350.75
  Hydrophobic surface: 458.042  Hydrophilic surface: 211.478
 
 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.