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ENAMINE-ZINC00944686

 MMsINC code: MMs01236318
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1ncnc2Nc1cc2OCCOc2cc1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H21N3O2S/c1-14(2)15-3-5-16(6-4-15)18-12-29-23-21(18)22(24-13-25-23)26-17-7-8-19-20(11-17)28-10-9-27-19/h3-8,11-14H,9-10H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -8.66459  SlogP: 5.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775139  Sterimol/B1: 2.55609  Sterimol/B2: 2.58748  Sterimol/B3: 4.3346
  Sterimol/B4: 11.0175  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 633.826  Positive charged surface: 412.277  Negative charged surface: 217.214  Volume: 378
  Hydrophobic surface: 512.53  Hydrophilic surface: 121.296
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.