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PUBCHEM-ZINC04701652

 MMsINC code: MMs03160354
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C)c1ccc(cc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H31N3O3S/c1-18(2)20-7-9-21(10-8-20)26(17-23(27)25-15-13-24(4)14-16-25)30(28,29)22-11-5-19(3)6-12-22/h5-12,18H,13-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.21389  SlogP: 3.08772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138371  Sterimol/B1: 2.14297  Sterimol/B2: 2.30694  Sterimol/B3: 5.98186
  Sterimol/B4: 12.8063  Sterimol/L: 16.2995 
 
 Surface and Volume Properties
  Accessible surface: 726.161  Positive charged surface: 513.567  Negative charged surface: 212.594  Volume: 423.625
  Hydrophobic surface: 620.091  Hydrophilic surface: 106.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03160355
PUBCHEM-ZINC04701652