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IFLAB-ZINC04087074

 MMsINC code: MMs02014862
Type: Ionized
Formula: C16H16Cl2N3O2S+
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CC[NH+](C2)C)c1C(=O)N
InChI:   InChI=1/C16H15Cl2N3O2S/c1-21-5-4-10-12(7-21)24-16(13(10)14(19)22)20-15(23)9-3-2-8(17)6-11(9)18/h2-3,6H,4-5,7H2,1H3,(H2,19,22)(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=44.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.295 g/mol  logS: -5.22443  SlogP: 2.24327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512394  Sterimol/B1: 2.81763  Sterimol/B2: 3.66985  Sterimol/B3: 4.73203
  Sterimol/B4: 6.88476  Sterimol/L: 18.4405 
 
 Surface and Volume Properties
  Accessible surface: 595.129  Positive charged surface: 323.324  Negative charged surface: 271.806  Volume: 324.375
  Hydrophobic surface: 437.339  Hydrophilic surface: 157.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02014861
IFLAB-ZINC04087074