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ENAMINE-ZINC03331856

 MMsINC code: MMs01377240
Type: Neutral
Formula: C12H16ClN4S+
SMILES:   Clc1cc(NC(=S)NCC[NH+](C)C)c(cc1)C#N
InChI:   InChI=1/C12H15ClN4S/c1-17(2)6-5-15-12(18)16-11-7-10(13)4-3-9(11)8-14/h3-4,7H,5-6H2,1-2H3,(H2,15,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.807 g/mol  logS: -3.60355  SlogP: 0.642584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033394  Sterimol/B1: 2.20513  Sterimol/B2: 4.18158  Sterimol/B3: 4.38053
  Sterimol/B4: 6.09052  Sterimol/L: 16.3533 
 
 Surface and Volume Properties
  Accessible surface: 535.022  Positive charged surface: 319.496  Negative charged surface: 215.525  Volume: 268.75
  Hydrophobic surface: 325.678  Hydrophilic surface: 209.344
 
 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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Ions/Tautomers related molecules


MMs01377241
ENAMINE-ZINC03331856