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CHEMDIV-ZINC04359342

 MMsINC code: MMs00934534
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2c(nc1N(C(=O)Cc1ccccc1)CCN(C)C)cc1OCOc1c2
InChI:   InChI=1/C20H21N3O3S/c1-22(2)8-9-23(19(24)10-14-6-4-3-5-7-14)20-21-15-11-16-17(26-13-25-16)12-18(15)27-20/h3-7,11-12H,8-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.45019  SlogP: 3.16227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705469  Sterimol/B1: 2.40617  Sterimol/B2: 2.85022  Sterimol/B3: 4.77398
  Sterimol/B4: 11.5741  Sterimol/L: 16.2354 
 
 Surface and Volume Properties
  Accessible surface: 647.975  Positive charged surface: 445.029  Negative charged surface: 202.946  Volume: 357.375
  Hydrophobic surface: 546.256  Hydrophilic surface: 101.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00934535
CHEMDIV-ZINC04359342