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ANALYTICONDISCOVERY-ZINC04270685

 MMsINC code: MMs00035046
Type: Neutral
Formula: C17H22N2O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(OC)=O)C(=O)C1CCCC1
InChI:   InChI=1/C17H22N2O4S/c1-23-17(22)13-11-18(15(20)12-5-2-3-6-12)8-9-19(13)16(21)14-7-4-10-24-14/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=131.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -3.19458  SlogP: 1.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060974  Sterimol/B1: 2.13996  Sterimol/B2: 3.38074  Sterimol/B3: 3.42616
  Sterimol/B4: 10.4711  Sterimol/L: 14.3663 
 
 Surface and Volume Properties
  Accessible surface: 578.895  Positive charged surface: 397.908  Negative charged surface: 180.986  Volume: 322.25
  Hydrophobic surface: 506.539  Hydrophilic surface: 72.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.