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CHEMDIV-ZINC04359347

 MMsINC code: MMs00934538
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2c(nc1N(C(=O)Cc1ccccc1)CCN(C)C)cc1OCCOc1c2
InChI:   InChI=1/C21H23N3O3S/c1-23(2)8-9-24(20(25)12-15-6-4-3-5-7-15)21-22-16-13-17-18(14-19(16)28-21)27-11-10-26-17/h3-7,13-14H,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.74469  SlogP: 3.20477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579576  Sterimol/B1: 2.37358  Sterimol/B2: 2.78035  Sterimol/B3: 4.8252
  Sterimol/B4: 11.7077  Sterimol/L: 16.5049 
 
 Surface and Volume Properties
  Accessible surface: 673.587  Positive charged surface: 481.2  Negative charged surface: 192.387  Volume: 374.75
  Hydrophobic surface: 607.784  Hydrophilic surface: 65.803
 
 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


MMs00934539
CHEMDIV-ZINC04359347