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ENAMINE-ZINC06586309

 MMsINC code: MMs01678393
Type: Tautomer
Formula: C22H35N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N1CCCCC1C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.606 g/mol  logS: -4.51269  SlogP: 2.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804942  Sterimol/B1: 2.7533  Sterimol/B2: 3.70507  Sterimol/B3: 4.55072
  Sterimol/B4: 8.79071  Sterimol/L: 18.4729 
 
 Surface and Volume Properties
  Accessible surface: 705.126  Positive charged surface: 515.456  Negative charged surface: 189.67  Volume: 414.5
  Hydrophobic surface: 576.623  Hydrophilic surface: 128.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01678392
ENAMINE-ZINC06586309