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IFLAB-ZINC04570299

 MMsINC code: MMs02060553
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CC=C)CC=C)cc1
InChI:   InChI=1/C20H21N3O3S2/c1-5-11-23(12-6-2)28(25,26)17-9-7-16(8-10-17)19(24)22-20-18(13-21)14(3)15(4)27-20/h5-10H,1-2,11-12H2,3-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.05069  SlogP: 3.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055728  Sterimol/B1: 3.65826  Sterimol/B2: 4.04919  Sterimol/B3: 5.10487
  Sterimol/B4: 5.81748  Sterimol/L: 19.5651 
 
 Surface and Volume Properties
  Accessible surface: 680  Positive charged surface: 346.806  Negative charged surface: 333.194  Volume: 383
  Hydrophobic surface: 428.696  Hydrophilic surface: 251.304
 
 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: no related molecules available.