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PUBCHEM-ZINC03256392

 MMsINC code: MMs03009831
Type: Neutral
Formula: C17H15Cl2N5O2S2
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1sc(nn1)Nc1cc(ccc1OC)C
InChI:   InChI=1/C17H15Cl2N5O2S2/c1-9-3-4-13(26-2)12(5-9)21-16-23-24-17(28-16)27-8-14(25)22-15-11(19)6-10(18)7-20-15/h3-7H,8H2,1-2H3,(H,21,23)(H,20,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.378 g/mol  logS: -7.60898  SlogP: 5.03132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00399774  Sterimol/B1: 2.17376  Sterimol/B2: 2.26952  Sterimol/B3: 2.83572
  Sterimol/B4: 8.27035  Sterimol/L: 22.7049 
 
 Surface and Volume Properties
  Accessible surface: 705.546  Positive charged surface: 360.963  Negative charged surface: 344.583  Volume: 375.25
  Hydrophobic surface: 553.161  Hydrophilic surface: 152.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.