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ASINEX-ZINC00933537

 MMsINC code: MMs00225907
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(CC(=O)Nc1cc(O)ccc1)C1=Nc2c(cccc2)C(=O)N1CC1OCCC1
InChI:   InChI=1/C21H21N3O4S/c25-15-6-3-5-14(11-15)22-19(26)13-29-21-23-18-9-2-1-8-17(18)20(27)24(21)12-16-7-4-10-28-16/h1-3,5-6,8-9,11,16,25H,4,7,10,12-13H2,(H,22,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=82.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.4628  SlogP: 3.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377314  Sterimol/B1: 3.04581  Sterimol/B2: 3.48089  Sterimol/B3: 3.79548
  Sterimol/B4: 10.9182  Sterimol/L: 17.4615 
 
 Surface and Volume Properties
  Accessible surface: 682.445  Positive charged surface: 449.988  Negative charged surface: 232.457  Volume: 371.5
  Hydrophobic surface: 533.146  Hydrophilic surface: 149.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.