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IFLAB-ZINC04341636

 MMsINC code: MMs02045168
Type: Neutral
Formula: C18H18ClN5OS
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)N2CCCCC2)cc1
InChI:   InChI=1/C18H18ClN5OS/c19-13-4-6-14(7-5-13)24-17-15(10-22-24)18(21-12-20-17)26-11-16(25)23-8-2-1-3-9-23/h4-7,10,12H,1-3,8-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.895 g/mol  logS: -5.94051  SlogP: 3.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198682  Sterimol/B1: 2.46802  Sterimol/B2: 3.7069  Sterimol/B3: 3.74526
  Sterimol/B4: 5.18283  Sterimol/L: 20.92 
 
 Surface and Volume Properties
  Accessible surface: 638.014  Positive charged surface: 395.366  Negative charged surface: 237.272  Volume: 344
  Hydrophobic surface: 512.892  Hydrophilic surface: 125.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.