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CHEMDIV-ZINC06802678

 MMsINC code: MMs01029762
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S1CC(=O)N(c2cccnc12)CCCC(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H28N4O2S/c28-21(9-5-13-27-20-8-4-12-24-23(20)30-17-22(27)29)25-19-10-14-26(15-11-19)16-18-6-2-1-3-7-18/h1-4,6-8,12,19H,5,9-11,13-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -4.17877  SlogP: 3.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395675  Sterimol/B1: 3.21781  Sterimol/B2: 3.5821  Sterimol/B3: 3.7177
  Sterimol/B4: 7.04957  Sterimol/L: 20.5984 
 
 Surface and Volume Properties
  Accessible surface: 729.112  Positive charged surface: 494.879  Negative charged surface: 234.233  Volume: 409.5
  Hydrophobic surface: 581.614  Hydrophilic surface: 147.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01029763
CHEMDIV-ZINC06802678