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ENAMINE-ZINC06865460

 MMsINC code: MMs01707752
Type: Neutral
Formula: C17H16ClFN2O2S
SMILES:   Clc1cc(NC(=S)N(CC2Oc3c(OC2)cccc3)C)ccc1F
InChI:   InChI=1/C17H16ClFN2O2S/c1-21(17(24)20-11-6-7-14(19)13(18)8-11)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3,(H,20,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=117.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.844 g/mol  logS: -5.84899  SlogP: 3.9477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122835  Sterimol/B1: 2.39645  Sterimol/B2: 4.30438  Sterimol/B3: 4.91813
  Sterimol/B4: 7.09729  Sterimol/L: 17.7511 
 
 Surface and Volume Properties
  Accessible surface: 581.459  Positive charged surface: 319.049  Negative charged surface: 262.41  Volume: 317.125
  Hydrophobic surface: 517.561  Hydrophilic surface: 63.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.