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ASINEX-ZINC03874132

 MMsINC code: MMs00290909
Type: Neutral
Formula: C17H17N5O3S
SMILES:   S(CC(=O)NC1CC1)c1nc2n(c3c(cc(cc3)C)c2nn1)CC(O)=O
InChI:   InChI=1/C17H17N5O3S/c1-9-2-5-12-11(6-9)15-16(22(12)7-14(24)25)19-17(21-20-15)26-8-13(23)18-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=68.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -5.8623  SlogP: 2.00962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197425  Sterimol/B1: 2.14081  Sterimol/B2: 3.0233  Sterimol/B3: 3.14937
  Sterimol/B4: 9.94636  Sterimol/L: 18.9505 
 
 Surface and Volume Properties
  Accessible surface: 639.66  Positive charged surface: 370.526  Negative charged surface: 263.505  Volume: 330.625
  Hydrophobic surface: 363.855  Hydrophilic surface: 275.805
 
 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


MMs00290910
ASINEX-ZINC03874132