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IFLAB-ZINC04086960

 MMsINC code: MMs02014736
Type: Ionized
Formula: C18H18Cl2N3OS+
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CC[NH+](C2)C(C)C)c1C#N
InChI:   InChI=1/C18H17Cl2N3OS/c1-10(2)23-4-3-14-15(8-21)18(25-16(14)9-23)22-17(24)11-5-12(19)7-13(20)6-11/h5-7,10H,3-4,9H2,1-2H3,(H,22,24)/p+1

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Potential Energy
Epot(MMFF94)=54.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.334 g/mol  logS: -5.97766  SlogP: 3.79465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04137  Sterimol/B1: 2.41891  Sterimol/B2: 3.2408  Sterimol/B3: 4.89089
  Sterimol/B4: 7.06112  Sterimol/L: 18.1707 
 
 Surface and Volume Properties
  Accessible surface: 639.124  Positive charged surface: 312.464  Negative charged surface: 326.66  Volume: 353.5
  Hydrophobic surface: 482.312  Hydrophilic surface: 156.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02014735
IFLAB-ZINC04086960