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CHEMDIV-ZINC03626118

 MMsINC code: MMs00911954
Type: Neutral
Formula: C20H26N2O3S
SMILES:   s1cccc1CC(=O)NC(C(=O)NCCCOCC)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O3S/c1-3-25-12-5-11-21-20(24)19(16-9-7-15(2)8-10-16)22-18(23)14-17-6-4-13-26-17/h4,6-10,13,19H,3,5,11-12,14H2,1-2H3,(H,21,24)(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.48516  SlogP: 3.09479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522092  Sterimol/B1: 2.65755  Sterimol/B2: 4.42435  Sterimol/B3: 4.44609
  Sterimol/B4: 7.90121  Sterimol/L: 21.4205 
 
 Surface and Volume Properties
  Accessible surface: 720.463  Positive charged surface: 466.03  Negative charged surface: 254.434  Volume: 372.875
  Hydrophobic surface: 626.615  Hydrophilic surface: 93.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.