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PUBCHEM-ZINC01544308

 MMsINC code: MMs02814120
Type: Neutral
Formula: C15H20ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1C(OCCCC)=O
InChI:   InChI=1/C15H20ClNO3S/c1-4-5-8-19-14(18)12-9-11(6-7-13(12)16)17-15(21)20-10(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=90.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.848 g/mol  logS: -5.71339  SlogP: 4.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487805  Sterimol/B1: 2.62422  Sterimol/B2: 3.0762  Sterimol/B3: 3.61639
  Sterimol/B4: 10.1502  Sterimol/L: 15.0203 
 
 Surface and Volume Properties
  Accessible surface: 597.013  Positive charged surface: 369.097  Negative charged surface: 227.915  Volume: 307.25
  Hydrophobic surface: 434.102  Hydrophilic surface: 162.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.