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CHEMBRIDGE-ZINC02996325

 MMsINC code: MMs00748445
Type: Neutral
Formula: C9H17N4S+
SMILES:   S=C(NCCCn1cc[nH+]c1)NCC
InChI:   InChI=1/C9H16N4S/c1-2-11-9(14)12-4-3-6-13-7-5-10-8-13/h5,7-8H,2-4,6H2,1H3,(H2,11,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.41767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.329 g/mol  logS: -1.61813  SlogP: 0.4427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450328  Sterimol/B1: 2.22284  Sterimol/B2: 3.32535  Sterimol/B3: 3.69427
  Sterimol/B4: 6.04453  Sterimol/L: 15.8541 
 
 Surface and Volume Properties
  Accessible surface: 478.856  Positive charged surface: 387.677  Negative charged surface: 91.1788  Volume: 218.625
  Hydrophobic surface: 249.661  Hydrophilic surface: 229.195
 
 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


MMs00748446
CHEMBRIDGE-ZINC02996325