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COMGENEX-ZINC06765938

 MMsINC code: MMs01201446
Type: Neutral
Formula: C20H34N2O4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)CC(C)(C)C)CCN(C)C)(=O)(=O)C(C)C
InChI:   InChI=1/C20H34N2O4S/c1-16(2)27(24,25)26-18-10-8-17(9-11-18)15-22(13-12-21(6)7)19(23)14-20(3,4)5/h8-11,16H,12-15H2,1-7H3

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Potential Energy
Epot(MMFF94)=100.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.568 g/mol  logS: -4.00559  SlogP: 3.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074841  Sterimol/B1: 2.27661  Sterimol/B2: 5.40425  Sterimol/B3: 5.91905
  Sterimol/B4: 6.74448  Sterimol/L: 17.0228 
 
 Surface and Volume Properties
  Accessible surface: 678.733  Positive charged surface: 477.22  Negative charged surface: 201.513  Volume: 398.75
  Hydrophobic surface: 505.684  Hydrophilic surface: 173.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01201447
COMGENEX-ZINC06765938