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CHEMDIV-ZINC06720938

 MMsINC code: MMs01000461
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   S1C(NC(=O)C(C#N)=C1SCCCC)c1ccc(OC)cc1OC
InChI:   InChI=1/C17H20N2O3S2/c1-4-5-8-23-17-13(10-18)15(20)19-16(24-17)12-7-6-11(21-2)9-14(12)22-3/h6-7,9,16H,4-5,8H2,1-3H3,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -5.70359  SlogP: 3.92938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743432  Sterimol/B1: 2.63366  Sterimol/B2: 3.10552  Sterimol/B3: 4.81639
  Sterimol/B4: 9.58157  Sterimol/L: 17.0389 
 
 Surface and Volume Properties
  Accessible surface: 627.737  Positive charged surface: 420.929  Negative charged surface: 206.808  Volume: 337.5
  Hydrophobic surface: 418.68  Hydrophilic surface: 209.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.