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ASINEX-ZINC04898915

 MMsINC code: MMs00398894
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(CC(=O)NCCC)c1nc2n(c3c(cc(cc3)C)c2nn1)CC(O)=O
InChI:   InChI=1/C17H19N5O3S/c1-3-6-18-13(23)9-26-17-19-16-15(20-21-17)11-7-10(2)4-5-12(11)22(16)8-14(24)25/h4-5,7H,3,6,8-9H2,1-2H3,(H,18,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=56.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -5.8389  SlogP: 2.25722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146072  Sterimol/B1: 2.85866  Sterimol/B2: 3.30904  Sterimol/B3: 5.11493
  Sterimol/B4: 6.99408  Sterimol/L: 20.0816 
 
 Surface and Volume Properties
  Accessible surface: 658.808  Positive charged surface: 401.711  Negative charged surface: 251.128  Volume: 337.75
  Hydrophobic surface: 398.928  Hydrophilic surface: 259.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00398895
ASINEX-ZINC04898915