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ANALYTICONDISCOVERY-ZINC08300028

 MMsINC code: MMs00041349
Type: Neutral
Formula: C19H23N3O2S
SMILES:   S(=O)(=O)(NCC1N2CC(C(C1)CC2)C=C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H23N3O2S/c1-2-14-13-22-10-8-16(14)11-17(22)12-21-25(23,24)18-7-3-5-15-6-4-9-20-19(15)18/h2-7,9,14,16-17,21H,1,8,10-13H2/t14-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -3.053  SlogP: 2.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136835  Sterimol/B1: 2.37085  Sterimol/B2: 2.59919  Sterimol/B3: 5.93879
  Sterimol/B4: 7.63031  Sterimol/L: 14.4804 
 
 Surface and Volume Properties
  Accessible surface: 553.638  Positive charged surface: 348.292  Negative charged surface: 201.226  Volume: 334.125
  Hydrophobic surface: 433.84  Hydrophilic surface: 119.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00041350
ANALYTICONDISCOVERY-ZINC08300028