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AURORAFEINCHEMIE-ZINC06667004

 MMsINC code: MMs00479443
Type: Neutral
Formula: C13H20N2O2S
SMILES:   s1cccc1C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-6-14-10(9-15)11-5-4-8-18-11/h4-5,8,10,14H,6-7,9H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -2.20592  SlogP: 2.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821251  Sterimol/B1: 2.37558  Sterimol/B2: 2.58029  Sterimol/B3: 4.83156
  Sterimol/B4: 6.29794  Sterimol/L: 15.4947 
 
 Surface and Volume Properties
  Accessible surface: 510.072  Positive charged surface: 341.75  Negative charged surface: 168.322  Volume: 263.25
  Hydrophobic surface: 417.514  Hydrophilic surface: 92.558
 
 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


MMs00479444
AURORAFEINCHEMIE-ZINC06667004