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CHEMBRIDGE-ZINC04868243

 MMsINC code: MMs00806302
Type: Neutral
Formula: C17H22N2O5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCC1OCCC1
InChI:   InChI=1/C17H22N2O5S/c1-23-17(22)13-11-6-2-3-7-12(11)25-16(13)19-15(21)14(20)18-9-10-5-4-8-24-10/h10H,2-9H2,1H3,(H,18,20)(H,19,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.89011  SlogP: 1.64714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221898  Sterimol/B1: 2.07799  Sterimol/B2: 2.85754  Sterimol/B3: 3.55849
  Sterimol/B4: 9.4067  Sterimol/L: 19.1003 
 
 Surface and Volume Properties
  Accessible surface: 639.748  Positive charged surface: 469.201  Negative charged surface: 170.547  Volume: 330.125
  Hydrophobic surface: 505.73  Hydrophilic surface: 134.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.