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PUBCHEM-ZINC04788541

 MMsINC code: MMs03171444
Type: Neutral
Formula: C20H17Cl2N3OS2
SMILES:   Clc1cc(\N=C/2\S\C(=C\3/Sc4c(N/3CC)cc(Cl)cc4)\C(=O)N\2CC)ccc1
InChI:   InChI=1/C20H17Cl2N3OS2/c1-3-24-15-11-13(22)8-9-16(15)27-19(24)17-18(26)25(4-2)20(28-17)23-14-7-5-6-12(21)10-14/h5-11H,3-4H2,1-2H3/b19-17+,23-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.414 g/mol  logS: -7.67619  SlogP: 6.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548815  Sterimol/B1: 2.34674  Sterimol/B2: 4.22514  Sterimol/B3: 4.58411
  Sterimol/B4: 8.06631  Sterimol/L: 16.8489 
 
 Surface and Volume Properties
  Accessible surface: 647.557  Positive charged surface: 312.471  Negative charged surface: 335.086  Volume: 383.875
  Hydrophobic surface: 516.92  Hydrophilic surface: 130.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.