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CHEMBLOCK-ZINC00071467

 MMsINC code: MMs00493869
Type: Neutral
Formula: C14H15Cl2N3S
SMILES:   Clc1cc(Cl)ccc1C1=NNC(=S)N1C1CCCCC1
InChI:   InChI=1/C14H15Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.267 g/mol  logS: -6.00219  SlogP: 4.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198592  Sterimol/B1: 3.03339  Sterimol/B2: 4.33856  Sterimol/B3: 5.26485
  Sterimol/B4: 6.28712  Sterimol/L: 12.8825 
 
 Surface and Volume Properties
  Accessible surface: 504.293  Positive charged surface: 234.643  Negative charged surface: 269.65  Volume: 282.75
  Hydrophobic surface: 386.262  Hydrophilic surface: 118.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.