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ENAMINE-ZINC03592541

 MMsINC code: MMs01519161
Type: Tautomer
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(ccc1C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H31N3O3S/c1-17(2)20-7-9-21(10-8-20)30(28,29)26-13-11-25(12-14-26)16-23(27)24-22-15-18(3)5-6-19(22)4/h5-10,15,17H,11-14,16H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.48035  SlogP: 3.37184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119528  Sterimol/B1: 2.17071  Sterimol/B2: 4.82478  Sterimol/B3: 6.33514
  Sterimol/B4: 7.71002  Sterimol/L: 19.0007 
 
 Surface and Volume Properties
  Accessible surface: 727.207  Positive charged surface: 481.32  Negative charged surface: 245.887  Volume: 421.125
  Hydrophobic surface: 598.823  Hydrophilic surface: 128.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01519160
ENAMINE-ZINC03592541