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ASINEX-ZINC00883690

 MMsINC code: MMs00207117
Type: Neutral
Formula: C17H19N5O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc2n(c3c(c2nn1)cccc3)C
InChI:   InChI=1/C17H19N5O2S/c1-22-13-7-3-2-6-12(13)15-16(22)19-17(21-20-15)25-10-14(23)18-9-11-5-4-8-24-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,23)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -5.53518  SlogP: 2.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129466  Sterimol/B1: 2.1875  Sterimol/B2: 2.99391  Sterimol/B3: 3.29243
  Sterimol/B4: 7.51248  Sterimol/L: 21.0532 
 
 Surface and Volume Properties
  Accessible surface: 627.625  Positive charged surface: 417.515  Negative charged surface: 204.55  Volume: 327.125
  Hydrophobic surface: 476.061  Hydrophilic surface: 151.564
 
 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.