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COMGENEX-ZINC06777240

 MMsINC code: MMs01209564
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S1C(C)C(=O)N(CC(=O)NCC)C1c1occc1
InChI:   InChI=1/C12H16N2O3S/c1-3-13-10(15)7-14-11(16)8(2)18-12(14)9-5-4-6-17-9/h4-6,8,12H,3,7H2,1-2H3,(H,13,15)/t8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -3.02503  SlogP: 1.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114001  Sterimol/B1: 3.3797  Sterimol/B2: 3.76214  Sterimol/B3: 4.89398
  Sterimol/B4: 6.74985  Sterimol/L: 13.7484 
 
 Surface and Volume Properties
  Accessible surface: 504.068  Positive charged surface: 304.558  Negative charged surface: 199.511  Volume: 247.75
  Hydrophobic surface: 344.534  Hydrophilic surface: 159.534
 
 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.