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ASINEX-ZINC00905381

 MMsINC code: MMs00214657
Type: Neutral
Formula: C17H19N5O4S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nnc(n1CC1OCCC1)-c1occc1
InChI:   InChI=1/C17H19N5O4S/c1-11-8-14(21-26-11)18-15(23)10-27-17-20-19-16(13-5-3-7-25-13)22(17)9-12-4-2-6-24-12/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,18,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.436 g/mol  logS: -5.71609  SlogP: 3.01072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279805  Sterimol/B1: 2.76183  Sterimol/B2: 4.21613  Sterimol/B3: 4.47398
  Sterimol/B4: 6.87121  Sterimol/L: 19.4269 
 
 Surface and Volume Properties
  Accessible surface: 645.834  Positive charged surface: 393.918  Negative charged surface: 251.917  Volume: 344
  Hydrophobic surface: 493.168  Hydrophilic surface: 152.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.