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ENAMINE-ZINC06657444

 MMsINC code: MMs01694611
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(Nc1cc2[nH]ncc2cc1)CC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C17H21N3O3S/c1-16(2)12-5-6-17(16,15(21)7-12)10-24(22,23)20-13-4-3-11-9-18-19-14(11)8-13/h3-4,8-9,12,20H,5-7,10H2,1-2H3,(H,18,19)/t12-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.6731  SlogP: 2.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171432  Sterimol/B1: 2.35439  Sterimol/B2: 3.99365  Sterimol/B3: 4.11756
  Sterimol/B4: 7.26588  Sterimol/L: 14.4265 
 
 Surface and Volume Properties
  Accessible surface: 544.534  Positive charged surface: 340.069  Negative charged surface: 198.633  Volume: 312.125
  Hydrophobic surface: 363.616  Hydrophilic surface: 180.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.