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PUBCHEM-ZINC01442736

 MMsINC code: MMs02806073
Type: Ionized
Formula: C9H13N2S+
SMILES:   S(C)c1ccc(cc1)CC(=[NH2+])N
InChI:   InChI=1/C9H12N2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H3,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.283 g/mol  logS: -2.89624  SlogP: 0.06727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0989926  Sterimol/B1: 2.25884  Sterimol/B2: 3.30106  Sterimol/B3: 3.56983
  Sterimol/B4: 5.08401  Sterimol/L: 12.638 
 
 Surface and Volume Properties
  Accessible surface: 398.173  Positive charged surface: 260.784  Negative charged surface: 137.389  Volume: 184.25
  Hydrophobic surface: 236.138  Hydrophilic surface: 162.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02806072
PUBCHEM-ZINC01442736