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IBS-ZINC02392610

 MMsINC code: MMs01849260
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(\C(=C\c1cc(OCC)c(OCC#C)cc1)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C17H17N3O4S/c1-4-8-24-13-7-6-12(9-14(13)23-5-2)10-15(16(21)22)25-17-18-11(3)19-20-17/h1,6-7,9-10H,5,8H2,2-3H3,(H,21,22)(H,18,19,20)/b15-10+

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Potential Energy
Epot(MMFF94)=95.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -5.28054  SlogP: 2.74163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500336  Sterimol/B1: 2.43333  Sterimol/B2: 3.1554  Sterimol/B3: 4.25433
  Sterimol/B4: 8.68237  Sterimol/L: 19.8549 
 
 Surface and Volume Properties
  Accessible surface: 649.462  Positive charged surface: 373.024  Negative charged surface: 276.438  Volume: 327.625
  Hydrophobic surface: 450.248  Hydrophilic surface: 199.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01849261
IBS-ZINC02392610