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CHEMBRIDGE-ZINC02181865

 MMsINC code: MMs00703719
Type: Ionized
Formula: C10H19N2OS+
SMILES:   s1c(ccc1C)C[NH2+]CCNCCO
InChI:   InChI=1/C10H18N2OS/c1-9-2-3-10(14-9)8-12-5-4-11-6-7-13/h2-3,11-13H,4-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.341 g/mol  logS: -0.78545  SlogP: -0.03178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367257  Sterimol/B1: 2.4739  Sterimol/B2: 3.10505  Sterimol/B3: 3.18438
  Sterimol/B4: 5.30027  Sterimol/L: 16.2294 
 
 Surface and Volume Properties
  Accessible surface: 483.028  Positive charged surface: 351.001  Negative charged surface: 132.027  Volume: 223.625
  Hydrophobic surface: 391.085  Hydrophilic surface: 91.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs00703718
CHEMBRIDGE-ZINC02181865