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CHEMDIV-ZINC05182380

 MMsINC code: MMs00994026
Type: Tautomer
Formula: C14H14ClN3S
SMILES:   Clc1ccc(cc1)-c1nc2SC(=Nn2c1)CCCC
InChI:   InChI=1/C14H14ClN3S/c1-2-3-4-13-17-18-9-12(16-14(18)19-13)10-5-7-11(15)8-6-10/h5-9H,2-4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.806 g/mol  logS: -6.02242  SlogP: 4.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00903781  Sterimol/B1: 2.37648  Sterimol/B2: 2.3783  Sterimol/B3: 2.68026
  Sterimol/B4: 6.37676  Sterimol/L: 18.8434 
 
 Surface and Volume Properties
  Accessible surface: 541.677  Positive charged surface: 275.687  Negative charged surface: 265.99  Volume: 272.125
  Hydrophobic surface: 448.143  Hydrophilic surface: 93.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00994025
CHEMDIV-ZINC05182380