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COMGENEX-ZINC06739665

 MMsINC code: MMs01198538
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCC(C)C
InChI:   InChI=1/C21H30N2O2S/c1-15(2)13-22-19(24)18-14-26-21(17-11-7-4-8-12-17)23(18)20(25)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,21H,4,7-8,11-14H2,1-2H3,(H,22,24)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -5.52416  SlogP: 3.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158556  Sterimol/B1: 3.86361  Sterimol/B2: 4.65137  Sterimol/B3: 5.29473
  Sterimol/B4: 8.2551  Sterimol/L: 14.8832 
 
 Surface and Volume Properties
  Accessible surface: 626.036  Positive charged surface: 426.033  Negative charged surface: 200.003  Volume: 371.5
  Hydrophobic surface: 525.367  Hydrophilic surface: 100.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.