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IFLAB-ZINC04315759

 MMsINC code: MMs02039757
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2ccccc2C)nc1
InChI:   InChI=1/C19H18ClN3OS/c1-13-4-2-3-5-16(13)18(24)21-10-11-25-19-22-12-17(23-19)14-6-8-15(20)9-7-14/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=67.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -7.1561  SlogP: 4.56062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00360359  Sterimol/B1: 2.21275  Sterimol/B2: 2.2868  Sterimol/B3: 2.61696
  Sterimol/B4: 6.72648  Sterimol/L: 22.4828 
 
 Surface and Volume Properties
  Accessible surface: 650.714  Positive charged surface: 351.449  Negative charged surface: 299.265  Volume: 346.125
  Hydrophobic surface: 539.734  Hydrophilic surface: 110.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.