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IBS-ZINC02202840

 MMsINC code: MMs01801278
Type: Neutral
Formula: C12H13Cl2N4S+
SMILES:   Clc1cc(Cl)ccc1NC(=S)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C12H12Cl2N4S/c13-8-1-2-11(10(14)5-8)18-12(19)16-4-3-9-6-15-7-17-9/h1-2,5-7H,3-4H2,(H,15,17)(H2,16,18,19)/p+1

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Potential Energy
Epot(MMFF94)=33.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.236 g/mol  logS: -4.67553  SlogP: 2.66467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298678  Sterimol/B1: 2.73591  Sterimol/B2: 3.23334  Sterimol/B3: 3.57505
  Sterimol/B4: 6.25783  Sterimol/L: 18.1191 
 
 Surface and Volume Properties
  Accessible surface: 553.38  Positive charged surface: 315.246  Negative charged surface: 238.134  Volume: 273.5
  Hydrophobic surface: 359.38  Hydrophilic surface: 194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01801279
IBS-ZINC02202840