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IFLAB-ZINC04850857

 MMsINC code: MMs02064828
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H29N3O2S/c1-17-4-8-19(9-5-17)21(24-14-12-23(3)13-15-24)16-22-27(25,26)20-10-6-18(2)7-11-20/h4-11,21-22H,12-16H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -3.88322  SlogP: 2.66594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233782  Sterimol/B1: 2.13733  Sterimol/B2: 2.87854  Sterimol/B3: 6.71937
  Sterimol/B4: 10.5976  Sterimol/L: 14.8686 
 
 Surface and Volume Properties
  Accessible surface: 665.711  Positive charged surface: 447.656  Negative charged surface: 218.055  Volume: 380.5
  Hydrophobic surface: 587.214  Hydrophilic surface: 78.497
 
 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


MMs02064829
IFLAB-ZINC04850857