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COMGENEX-ZINC06872353

 MMsINC code: MMs01219313
Type: Neutral
Formula: C20H30N2O3S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCC(C)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H30N2O3S/c1-13(2)10-17(19(24)21-11-14(3)4)22-18(23)12-26-20(22)15-6-8-16(25-5)9-7-15/h6-9,13-14,17,20H,10-12H2,1-5H3,(H,21,24)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -4.95959  SlogP: 3.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235713  Sterimol/B1: 2.9734  Sterimol/B2: 3.92838  Sterimol/B3: 4.95057
  Sterimol/B4: 10.5732  Sterimol/L: 14.341 
 
 Surface and Volume Properties
  Accessible surface: 653.463  Positive charged surface: 453.669  Negative charged surface: 199.794  Volume: 381.625
  Hydrophobic surface: 489.607  Hydrophilic surface: 163.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.