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CHEMBRIDGE-ZINC02224778

 MMsINC code: MMs00704828
Type: Neutral
Formula: C14H19N4S+
SMILES:   S=C(Nc1cc(C)c(cc1)C)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C14H18N4S/c1-10-3-4-12(7-11(10)2)18-14(19)16-6-5-13-8-15-9-17-13/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.4 g/mol  logS: -4.15479  SlogP: 1.97471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025071  Sterimol/B1: 3.07979  Sterimol/B2: 3.86435  Sterimol/B3: 3.94315
  Sterimol/B4: 4.70186  Sterimol/L: 17.8301 
 
 Surface and Volume Properties
  Accessible surface: 559.004  Positive charged surface: 399.657  Negative charged surface: 159.347  Volume: 279.625
  Hydrophobic surface: 356.322  Hydrophilic surface: 202.682
 
 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


MMs00704829
CHEMBRIDGE-ZINC02224778