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ENAMINE-ZINC02701341

 MMsINC code: MMs01286026
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1cc(c2c1ncnc2N1CCN(CC1)c1ccccc1O)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4OS/c1-16-6-8-17(9-7-16)18-14-29-23-21(18)22(24-15-25-23)27-12-10-26(11-13-27)19-4-2-3-5-20(19)28/h2-9,14-15,28H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -7.20028  SlogP: 4.69892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994264  Sterimol/B1: 2.40692  Sterimol/B2: 3.4833  Sterimol/B3: 3.71796
  Sterimol/B4: 9.68792  Sterimol/L: 16.314 
 
 Surface and Volume Properties
  Accessible surface: 600.201  Positive charged surface: 374.527  Negative charged surface: 222.282  Volume: 385
  Hydrophobic surface: 469.376  Hydrophilic surface: 130.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.