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NCID-ZINC01557403

 MMsINC code: MMs02220595
Type: Neutral
Formula: C16H22N2O3S
SMILES:   S1(=O)(=O)N=C(N(CC)CC)C(C)=C(OCC)c2c1cccc2
InChI:   InChI=1/C16H22N2O3S/c1-5-18(6-2)16-12(4)15(21-7-3)13-10-8-9-11-14(13)22(19,20)17-16/h8-11H,5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=100.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.429 g/mol  logS: -3.51205  SlogP: 2.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157109  Sterimol/B1: 3.31034  Sterimol/B2: 3.50466  Sterimol/B3: 4.97674
  Sterimol/B4: 7.58761  Sterimol/L: 11.8919 
 
 Surface and Volume Properties
  Accessible surface: 534.764  Positive charged surface: 338.976  Negative charged surface: 195.788  Volume: 303.375
  Hydrophobic surface: 389.411  Hydrophilic surface: 145.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.