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IBS-ZINC02228977

 MMsINC code: MMs01809593
Type: Neutral
Formula: C10H11ClIN3OS
SMILES:   Ic1ccc(nc1)NC(=S)NC(=O)CCCCl
InChI:   InChI=1/C10H11ClIN3OS/c11-5-1-2-9(16)15-10(17)14-8-4-3-7(12)6-13-8/h3-4,6H,1-2,5H2,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=83.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.641 g/mol  logS: -3.94407  SlogP: 2.5182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104781  Sterimol/B1: 2.42068  Sterimol/B2: 2.56222  Sterimol/B3: 3.12398
  Sterimol/B4: 4.71146  Sterimol/L: 18.5013 
 
 Surface and Volume Properties
  Accessible surface: 518.396  Positive charged surface: 246.435  Negative charged surface: 271.961  Volume: 255.625
  Hydrophobic surface: 322.582  Hydrophilic surface: 195.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.