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AURORAFEINCHEMIE-ZINC06744495

 MMsINC code: MMs00480868
Type: Ionized
Formula: C8H13N2S+
SMILES:   s1cc(cc1)C1[NH2+]CCNC1
InChI:   InChI=1/C8H12N2S/c1-4-11-6-7(1)8-5-9-2-3-10-8/h1,4,6,8-10H,2-3,5H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.67052  SlogP: 0.0513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184714  Sterimol/B1: 2.41361  Sterimol/B2: 2.72167  Sterimol/B3: 3.88479
  Sterimol/B4: 4.20842  Sterimol/L: 11.6 
 
 Surface and Volume Properties
  Accessible surface: 360.88  Positive charged surface: 246.738  Negative charged surface: 114.141  Volume: 167.875
  Hydrophobic surface: 294.227  Hydrophilic surface: 66.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00480866
AURORAFEINCHEMIE-ZINC06744495