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IFLAB-ZINC02887593

 MMsINC code: MMs02003520
Type: Ionized
Formula: C16H18Cl2N3O2S+
SMILES:   Clc1cc(Cl)ccc1Cc1sc(nc1)NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C16H17Cl2N3O2S/c17-12-2-1-11(14(18)8-12)7-13-9-19-16(24-13)20-15(22)10-21-3-5-23-6-4-21/h1-2,8-9H,3-7,10H2,(H,19,20,22)/p+1

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Potential Energy
Epot(MMFF94)=63.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.311 g/mol  logS: -4.64775  SlogP: 1.89427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506709  Sterimol/B1: 2.87545  Sterimol/B2: 3.47635  Sterimol/B3: 5.25182
  Sterimol/B4: 5.6675  Sterimol/L: 18.8518 
 
 Surface and Volume Properties
  Accessible surface: 620.667  Positive charged surface: 372.682  Negative charged surface: 247.985  Volume: 335.375
  Hydrophobic surface: 518.015  Hydrophilic surface: 102.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02003519
IFLAB-ZINC02887593