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CHEMSTAR-ZINC02775524

 MMsINC code: MMs01082259
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)N(C)C(C)=C1C(OCCCc1ccccc1)=O
InChI:   InChI=1/C21H24N2O3S/c1-14-11-12-17(27-14)19-18(15(2)23(3)21(25)22-19)20(24)26-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,19H,7,10,13H2,1-3H3,(H,22,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=54.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.56277  SlogP: 4.29809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812759  Sterimol/B1: 2.31087  Sterimol/B2: 2.53516  Sterimol/B3: 5.02667
  Sterimol/B4: 9.57364  Sterimol/L: 17.8515 
 
 Surface and Volume Properties
  Accessible surface: 653.436  Positive charged surface: 411.427  Negative charged surface: 242.009  Volume: 371.125
  Hydrophobic surface: 569.664  Hydrophilic surface: 83.772
 
 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: no related molecules available.