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CHEMDIV-ZINC00896867

 MMsINC code: MMs00859110
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H21N3O2S/c24-26(25,20-9-8-17-5-1-2-6-18(17)15-20)23-13-11-22(12-14-23)16-19-7-3-4-10-21-19/h1-10,15H,11-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -3.88573  SlogP: 3.0077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827713  Sterimol/B1: 3.09055  Sterimol/B2: 3.26808  Sterimol/B3: 5.4697
  Sterimol/B4: 6.6889  Sterimol/L: 16.9727 
 
 Surface and Volume Properties
  Accessible surface: 621.717  Positive charged surface: 383.214  Negative charged surface: 227.432  Volume: 347.5
  Hydrophobic surface: 554.733  Hydrophilic surface: 66.984
 
 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


MMs00859111
CHEMDIV-ZINC00896867