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IFLAB-ZINC00427389

 MMsINC code: MMs01978682
Type: Neutral
Formula: C17H14ClN3OS
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C17H14ClN3OS/c18-13-6-8-15(9-7-13)21-11-10-19-17(21)23-12-16(22)20-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=90.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -6.06083  SlogP: 4.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289388  Sterimol/B1: 3.10373  Sterimol/B2: 3.15566  Sterimol/B3: 4.87653
  Sterimol/B4: 7.11714  Sterimol/L: 16.9815 
 
 Surface and Volume Properties
  Accessible surface: 589.641  Positive charged surface: 314.948  Negative charged surface: 274.693  Volume: 312
  Hydrophobic surface: 492.256  Hydrophilic surface: 97.385
 
 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.