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ENAMINE-ZINC02631224

 MMsINC code: MMs01262366
Type: Neutral
Formula: C16H23N5O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)NNC(=O)NCCCC
InChI:   InChI=1/C16H23N5O5S/c1-2-3-6-17-15(22)19-20-16-18-13-11-12(4-5-14(13)26-16)27(23,24)21-7-9-25-10-8-21/h4-5,11H,2-3,6-10H2,1H3,(H,18,20)(H2,17,19,22)

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Potential Energy
Epot(MMFF94)=42.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.456 g/mol  logS: -3.60647  SlogP: 1.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228911  Sterimol/B1: 2.77627  Sterimol/B2: 3.50636  Sterimol/B3: 3.9565
  Sterimol/B4: 7.56853  Sterimol/L: 21.3226 
 
 Surface and Volume Properties
  Accessible surface: 665.736  Positive charged surface: 463.577  Negative charged surface: 202.159  Volume: 347
  Hydrophobic surface: 428.763  Hydrophilic surface: 236.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.