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PUBCHEM-ZINC06523891

 MMsINC code: MMs03781968
Type: Ionized
Formula: C9H16N2S
SMILES:   s1cc(nc1CCCC[CH2-])C[NH3+]
InChI:   InChI=1/C9H15N2S/c1-2-3-4-5-9-11-8(6-10)7-12-9/h7H,1-6,10H2/q-1/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.08882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.307 g/mol  logS: -1.00363  SlogP: 1.69826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036916  Sterimol/B1: 2.36178  Sterimol/B2: 2.8598  Sterimol/B3: 3.55392
  Sterimol/B4: 5.59519  Sterimol/L: 12.9739 
 
 Surface and Volume Properties
  Accessible surface: 427.098  Positive charged surface: 269.764  Negative charged surface: 157.334  Volume: 194.375
  Hydrophobic surface: 315.128  Hydrophilic surface: 111.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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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Parent related molecule:


MMs03781967
PUBCHEM-ZINC06523891