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NIH-ZINC02852525

 MMsINC code: MMs02524433
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)N1CCN(CC1)C
InChI:   InChI=1/C22H29N3O3S/c1-18(20-6-4-3-5-7-20)23-29(27,28)21-11-8-19(9-12-21)10-13-22(26)25-16-14-24(2)15-17-25/h3-9,11-12,18,23H,10,13-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -3.34823  SlogP: 2.52817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331491  Sterimol/B1: 2.66566  Sterimol/B2: 2.96582  Sterimol/B3: 4.74434
  Sterimol/B4: 6.10699  Sterimol/L: 23.0758 
 
 Surface and Volume Properties
  Accessible surface: 714.143  Positive charged surface: 475.47  Negative charged surface: 238.673  Volume: 402.5
  Hydrophobic surface: 588.387  Hydrophilic surface: 125.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02524434
NIH-ZINC02852525