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PUBCHEM-ZINC02961502

 MMsINC code: MMs02967734
Type: Ionized
Formula: C11H19N2OS+
SMILES:   s1cccc1C(=O)NCC(C[NH+](C)C)C
InChI:   InChI=1/C11H18N2OS/c1-9(8-13(2)3)7-12-11(14)10-5-4-6-15-10/h4-6,9H,7-8H2,1-3H3,(H,12,14)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -1.61472  SlogP: 0.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869274  Sterimol/B1: 2.20461  Sterimol/B2: 2.80883  Sterimol/B3: 4.02358
  Sterimol/B4: 5.82072  Sterimol/L: 15.0151 
 
 Surface and Volume Properties
  Accessible surface: 470.69  Positive charged surface: 319.102  Negative charged surface: 151.588  Volume: 236.625
  Hydrophobic surface: 359.13  Hydrophilic surface: 111.56
 
 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:


MMs02967733
PUBCHEM-ZINC02961502