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AURORAFEINCHEMIE-ZINC02235911

 MMsINC code: MMs00452149
Type: Neutral
Formula: C14H16ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)CSc1oc(nn1)C(N)C(C)C
InChI:   InChI=1/C14H16ClN3O2S/c1-8(2)12(16)13-17-18-14(20-13)21-7-11(19)9-3-5-10(15)6-4-9/h3-6,8,12H,7,16H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.82 g/mol  logS: -5.35042  SlogP: 3.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275743  Sterimol/B1: 2.68832  Sterimol/B2: 4.20347  Sterimol/B3: 4.32893
  Sterimol/B4: 4.33389  Sterimol/L: 18.6036 
 
 Surface and Volume Properties
  Accessible surface: 565.85  Positive charged surface: 278.064  Negative charged surface: 287.786  Volume: 288.125
  Hydrophobic surface: 352.586  Hydrophilic surface: 213.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.