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OTAVA-ZINC02887623

 MMsINC code: MMs02580647
Type: Ionized
Formula: C16H18Cl2N3O2S+
SMILES:   Clc1cc(ccc1Cl)Cc1sc(nc1)NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C16H17Cl2N3O2S/c17-13-2-1-11(8-14(13)18)7-12-9-19-16(24-12)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)=69.6349 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: 0.0529532  Sterimol/B1: 3.31507  Sterimol/B2: 3.49237  Sterimol/B3: 4.91701
  Sterimol/B4: 5.11368  Sterimol/L: 18.9905 
 
 Surface and Volume Properties
  Accessible surface: 631.903  Positive charged surface: 379.627  Negative charged surface: 252.276  Volume: 336.25
  Hydrophobic surface: 528.916  Hydrophilic surface: 102.987
 
 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:


MMs02580646
OTAVA-ZINC02887623