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PUBCHEM-ZINC05810389

 MMsINC code: MMs03394431
Type: Neutral
Formula: C18H16Cl2N4OS
SMILES:   Clc1c(NC(=O)CSc2nc3CCN(Cc3cc2C#N)C)cccc1Cl
InChI:   InChI=1/C18H16Cl2N4OS/c1-24-6-5-14-12(9-24)7-11(8-21)18(23-14)26-10-16(25)22-15-4-2-3-13(19)17(15)20/h2-4,7H,5-6,9-10H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.325 g/mol  logS: -5.48358  SlogP: 4.24515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160045  Sterimol/B1: 3.04753  Sterimol/B2: 3.30126  Sterimol/B3: 3.59471
  Sterimol/B4: 8.37845  Sterimol/L: 19.1695 
 
 Surface and Volume Properties
  Accessible surface: 648.751  Positive charged surface: 361.577  Negative charged surface: 287.174  Volume: 353.25
  Hydrophobic surface: 496.282  Hydrophilic surface: 152.469
 
 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


MMs03394432
PUBCHEM-ZINC05810389