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MAYBRIDGE-ZINC03046841

 MMsINC code: MMs02160031
Type: Neutral
Formula: C12H14ClN4S+
SMILES:   Clc1ccc(NC(=S)NCCn2cc[nH+]c2)cc1
InChI:   InChI=1/C12H13ClN4S/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.791 g/mol  logS: -3.6473  SlogP: 2.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331671  Sterimol/B1: 2.51302  Sterimol/B2: 3.52382  Sterimol/B3: 3.6278
  Sterimol/B4: 5.29765  Sterimol/L: 18.298 
 
 Surface and Volume Properties
  Accessible surface: 526.148  Positive charged surface: 333.532  Negative charged surface: 192.616  Volume: 260.125
  Hydrophobic surface: 329.862  Hydrophilic surface: 196.286
 
 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


MMs02160032
MAYBRIDGE-ZINC03046841