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ASINEX-ZINC00921211

 MMsINC code: MMs00221206
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NCc1occc1)C2=O)C
InChI:   InChI=1/C18H19N3O3S/c1-11-4-5-13-14(7-11)25-17-16(13)18(23)21(10-20-17)9-15(22)19-8-12-3-2-6-24-12/h2-3,6,10-11H,4-5,7-9H2,1H3,(H,19,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=33.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -5.24282  SlogP: 3.16424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313386  Sterimol/B1: 2.62254  Sterimol/B2: 2.91924  Sterimol/B3: 3.7168
  Sterimol/B4: 6.77092  Sterimol/L: 19.5137 
 
 Surface and Volume Properties
  Accessible surface: 610.707  Positive charged surface: 379.348  Negative charged surface: 231.359  Volume: 326.25
  Hydrophobic surface: 457.727  Hydrophilic surface: 152.98
 
 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.