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IFLAB-ZINC04248644

 MMsINC code: MMs02029306
Type: Neutral
Formula: C21H20N4OS2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1nccn1-c1cc(ccc1C)C)C
InChI:   InChI=1/C21H20N4OS2/c1-13-4-6-15(3)17(10-13)25-9-8-22-21(25)27-12-19(26)24-20-23-16-7-5-14(2)11-18(16)28-20/h4-11H,12H2,1-3H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.55 g/mol  logS: -7.7217  SlogP: 5.13806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444915  Sterimol/B1: 2.45404  Sterimol/B2: 2.55763  Sterimol/B3: 6.63361
  Sterimol/B4: 8.60668  Sterimol/L: 20.3814 
 
 Surface and Volume Properties
  Accessible surface: 700.199  Positive charged surface: 418.096  Negative charged surface: 282.104  Volume: 380.5
  Hydrophobic surface: 579.594  Hydrophilic surface: 120.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.