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ENAMINE-ZINC03298553

 MMsINC code: MMs01357238
Type: Neutral
Formula: C17H11ClFN5OS
SMILES:   Clc1n(nc(C)c1\C=C(/C(=O)Nc1sccn1)\C#N)-c1ccc(F)cc1
InChI:   InChI=1/C17H11ClFN5OS/c1-10-14(8-11(9-20)16(25)22-17-21-6-7-26-17)15(18)24(23-10)13-4-2-12(19)3-5-13/h2-8H,1H3,(H,21,22,25)/b11-8-

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Potential Energy
Epot(MMFF94)=96.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.826 g/mol  logS: -5.52685  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115938  Sterimol/B1: 2.21873  Sterimol/B2: 2.31301  Sterimol/B3: 5.81108
  Sterimol/B4: 9.69189  Sterimol/L: 14.1507 
 
 Surface and Volume Properties
  Accessible surface: 589.801  Positive charged surface: 279.829  Negative charged surface: 309.972  Volume: 325.5
  Hydrophobic surface: 455.716  Hydrophilic surface: 134.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.