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CHEMDIV-ZINC06750749

 MMsINC code: MMs01013556
Type: Neutral
Formula: C22H33N3O2S
SMILES:   S1CCN(c2c1cccc2)C(=O)CCC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C22H33N3O2S/c1-17-14-18(2)16-24(15-17)11-5-10-23-21(26)8-9-22(27)25-12-13-28-20-7-4-3-6-19(20)25/h3-4,6-7,17-18H,5,8-16H2,1-2H3,(H,23,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -3.84498  SlogP: 3.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177961  Sterimol/B1: 2.69673  Sterimol/B2: 3.0365  Sterimol/B3: 3.56991
  Sterimol/B4: 7.42374  Sterimol/L: 23.0131 
 
 Surface and Volume Properties
  Accessible surface: 721.768  Positive charged surface: 529.675  Negative charged surface: 192.092  Volume: 403.875
  Hydrophobic surface: 575.671  Hydrophilic surface: 146.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01013557
CHEMDIV-ZINC06750749