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CHEMBLOCK-ZINC01439924

 MMsINC code: MMs00526153
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O2S/c25-18-8-4-7-17(13-18)14-19-20(26)22-21(27-19)24-11-9-23(10-12-24)15-16-5-2-1-3-6-16/h1-8,13-14,25H,9-12,15H2/b19-14-

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Potential Energy
Epot(MMFF94)=116.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.53212  SlogP: 3.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405177  Sterimol/B1: 2.40261  Sterimol/B2: 3.15203  Sterimol/B3: 3.63515
  Sterimol/B4: 8.44543  Sterimol/L: 18.2878 
 
 Surface and Volume Properties
  Accessible surface: 651.563  Positive charged surface: 410.722  Negative charged surface: 240.841  Volume: 360.25
  Hydrophobic surface: 492.512  Hydrophilic surface: 159.051
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00526154
CHEMBLOCK-ZINC01439924