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OTAVA-ZINC04749928

 MMsINC code: MMs02586170
Type: Neutral
Formula: C14H17ClN2O5S
SMILES:   Clc1ccc(OCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)22-8-14(19)17-16-13(18)7-10-5-6-23(20,21)9-10/h1-4,10H,5-9H2,(H,16,18)(H,17,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.818 g/mol  logS: -3.04664  SlogP: 0.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169846  Sterimol/B1: 2.56501  Sterimol/B2: 3.15726  Sterimol/B3: 3.33166
  Sterimol/B4: 5.66412  Sterimol/L: 20.6362 
 
 Surface and Volume Properties
  Accessible surface: 599.117  Positive charged surface: 306.504  Negative charged surface: 292.613  Volume: 299.25
  Hydrophobic surface: 413.383  Hydrophilic surface: 185.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.