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ENAMINE-ZINC05265684

 MMsINC code: MMs01605251
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1cc(Cl)cc2nc(SCC(=O)N3CCc4c(C3)cccc4)[nH]c12
InChI:   InChI=1/C18H15Cl2N3OS/c19-13-7-14(20)17-15(8-13)21-18(22-17)25-10-16(24)23-6-5-11-3-1-2-4-12(11)9-23/h1-4,7-8H,5-6,9-10H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=47.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -6.91465  SlogP: 4.81307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296315  Sterimol/B1: 2.19169  Sterimol/B2: 3.39336  Sterimol/B3: 4.39322
  Sterimol/B4: 7.14141  Sterimol/L: 17.1775 
 
 Surface and Volume Properties
  Accessible surface: 627.097  Positive charged surface: 297.72  Negative charged surface: 329.378  Volume: 334.5
  Hydrophobic surface: 510.587  Hydrophilic surface: 116.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.