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OAKWOOD-ZINC04298840

 MMsINC code: MMs02552406
Type: Ionized
Formula: C10H17N2OS+
SMILES:   s1cc(nc1C[NH2+]CC1OCCC1)C
InChI:   InChI=1/C10H16N2OS/c1-8-7-14-10(12-8)6-11-5-9-3-2-4-13-9/h7,9,11H,2-6H2,1H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.325 g/mol  logS: -0.81085  SlogP: 0.96032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796508  Sterimol/B1: 2.24678  Sterimol/B2: 2.87996  Sterimol/B3: 4.10973
  Sterimol/B4: 5.80458  Sterimol/L: 14.0188 
 
 Surface and Volume Properties
  Accessible surface: 454.458  Positive charged surface: 331.784  Negative charged surface: 122.674  Volume: 212.125
  Hydrophobic surface: 414.777  Hydrophilic surface: 39.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02552405
OAKWOOD-ZINC04298840