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CHEMBLOCK-ZINC04686101

 MMsINC code: MMs00568527
Type: Neutral
Formula: C17H16ClNO3S
SMILES:   Clc1cc(ccc1)C(NC(=O)CSc1ccccc1)CC(O)=O
InChI:   InChI=1/C17H16ClNO3S/c18-13-6-4-5-12(9-13)15(10-17(21)22)19-16(20)11-23-14-7-2-1-3-8-14/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=52.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.838 g/mol  logS: -4.9588  SlogP: 3.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920372  Sterimol/B1: 4.30811  Sterimol/B2: 4.36355  Sterimol/B3: 5.39429
  Sterimol/B4: 6.64638  Sterimol/L: 15.3718 
 
 Surface and Volume Properties
  Accessible surface: 597.688  Positive charged surface: 288.978  Negative charged surface: 308.71  Volume: 312.125
  Hydrophobic surface: 443.655  Hydrophilic surface: 154.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00568528
CHEMBLOCK-ZINC04686101