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IFLAB-ZINC04032980

 MMsINC code: MMs02008116
Type: Neutral
Formula: C17H14N4O2S2
SMILES:   S1c2n(cc(n2)-c2ccc(OC)cc2)C(C)=C1C(=O)Nc1sccn1
InChI:   InChI=1/C17H14N4O2S2/c1-10-14(15(22)20-16-18-7-8-24-16)25-17-19-13(9-21(10)17)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3,(H,18,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -5.61702  SlogP: 3.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00286976  Sterimol/B1: 1.969  Sterimol/B2: 2.33631  Sterimol/B3: 2.42955
  Sterimol/B4: 6.3246  Sterimol/L: 21.5956 
 
 Surface and Volume Properties
  Accessible surface: 604.606  Positive charged surface: 345.733  Negative charged surface: 258.873  Volume: 324.5
  Hydrophobic surface: 485.031  Hydrophilic surface: 119.575
 
 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.