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MAYBRIDGE-ZINC04334025

 MMsINC code: MMs02167599
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)c1ncn(c1)C
InChI:   InChI=1/C21H22N4O2S/c1-23-14-20(22-15-23)28(26,27)25-12-10-24(11-13-25)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,14-15,21H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.47134  SlogP: 2.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095228  Sterimol/B1: 2.55982  Sterimol/B2: 5.33864  Sterimol/B3: 5.42798
  Sterimol/B4: 6.5686  Sterimol/L: 16.775 
 
 Surface and Volume Properties
  Accessible surface: 632.343  Positive charged surface: 418.669  Negative charged surface: 207.932  Volume: 365
  Hydrophobic surface: 549.806  Hydrophilic surface: 82.537
 
 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


MMs02167600
MAYBRIDGE-ZINC04334025