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PUBCHEM-ZINC03625640

 MMsINC code: MMs03025671
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cc(cc1)C(=O)C(NC(C)C)C
InChI:   InChI=1/C10H15NOS/c1-7(2)11-8(3)10(12)9-4-5-13-6-9/h4-8,11H,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.09211  SlogP: 2.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131293  Sterimol/B1: 3.18396  Sterimol/B2: 3.72068  Sterimol/B3: 3.91567
  Sterimol/B4: 4.27543  Sterimol/L: 13.2435 
 
 Surface and Volume Properties
  Accessible surface: 416.16  Positive charged surface: 216.121  Negative charged surface: 200.039  Volume: 200.5
  Hydrophobic surface: 313.534  Hydrophilic surface: 102.626
 
 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


MMs03025672
PUBCHEM-ZINC03625640