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ENAMINE-ZINC06588027

 MMsINC code: MMs01679372
Type: Neutral
Formula: C18H27N3O3S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)N(CC(=O)NC(C)(C)C)CC
InChI:   InChI=1/C18H27N3O3S/c1-5-20(12-15(22)19-18(2,3)4)16(23)13-8-6-10-21(13)17(24)14-9-7-11-25-14/h7,9,11,13H,5-6,8,10,12H2,1-4H3,(H,19,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=112.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.498 g/mol  logS: -3.33206  SlogP: 2.1159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140753  Sterimol/B1: 2.36592  Sterimol/B2: 2.56931  Sterimol/B3: 6.84826
  Sterimol/B4: 8.17364  Sterimol/L: 17.1117 
 
 Surface and Volume Properties
  Accessible surface: 624.1  Positive charged surface: 408.263  Negative charged surface: 215.838  Volume: 355.375
  Hydrophobic surface: 490.49  Hydrophilic surface: 133.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.