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CHEMDIV-ZINC05067792

MMsINC code: MMs00986709

Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1c2c(CC1C)cccc2)C)c1c2ncccc2ccc1
InChI:   InChI=1/C21H21N3O3S/c1-15-13-17-7-3-4-10-18(17)24(15)20(25)14-23(2)28(26,27)19-11-5-8-16-9-6-12-22-21(16)19/h3-12,15H,13-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.2885  SlogP: 2.83307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167778  Sterimol/B1: 1.98848  Sterimol/B2: 3.66169  Sterimol/B3: 6.31887
  Sterimol/B4: 7.20488  Sterimol/L: 15.217 
 
 Surface and Volume Properties
  Accessible surface: 578.824  Positive charged surface: 348.362  Negative charged surface: 226.735  Volume: 358.625
  Hydrophobic surface: 492.163  Hydrophilic surface: 86.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.