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COMGENEX-ZINC00322490

 MMsINC code: MMs01122488
Type: Neutral
Formula: C16H22N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)C1CC1)C(OC)=O
InChI:   InChI=1/C16H22N2O3S/c1-21-16(20)13-10-22-14(17-13)9-18(12-7-8-12)15(19)11-5-3-2-4-6-11/h10-12H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.429 g/mol  logS: -3.06802  SlogP: 3.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854048  Sterimol/B1: 2.3526  Sterimol/B2: 3.74313  Sterimol/B3: 3.83085
  Sterimol/B4: 8.87282  Sterimol/L: 14.9447 
 
 Surface and Volume Properties
  Accessible surface: 568.568  Positive charged surface: 395.507  Negative charged surface: 173.061  Volume: 306
  Hydrophobic surface: 450.972  Hydrophilic surface: 117.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.