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PUBCHEM-ZINC02961502

 MMsINC code: MMs02967733
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cccc1C(=O)NCC(CN(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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -1.63911  SlogP: 1.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886152  Sterimol/B1: 2.22412  Sterimol/B2: 2.5726  Sterimol/B3: 4.34222
  Sterimol/B4: 6.01682  Sterimol/L: 14.7103 
 
 Surface and Volume Properties
  Accessible surface: 470.497  Positive charged surface: 315.072  Negative charged surface: 155.426  Volume: 229.375
  Hydrophobic surface: 409.703  Hydrophilic surface: 60.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02967734
PUBCHEM-ZINC02961502