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PUBCHEM-ZINC05644292

 MMsINC code: MMs03333250
Type: Neutral
Formula: C18H21ClN4OS2
SMILES:   Clc1cc(NC(=S)NC(=O)c2sccc2)ccc1N1CCN(CC1)CC
InChI:   InChI=1/C18H21ClN4OS2/c1-2-22-7-9-23(10-8-22)15-6-5-13(12-14(15)19)20-18(25)21-17(24)16-4-3-11-26-16/h3-6,11-12H,2,7-10H2,1H3,(H2,20,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.978 g/mol  logS: -5.66067  SlogP: 3.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311945  Sterimol/B1: 2.21901  Sterimol/B2: 2.75136  Sterimol/B3: 4.79367
  Sterimol/B4: 6.56305  Sterimol/L: 21.7695 
 
 Surface and Volume Properties
  Accessible surface: 660.807  Positive charged surface: 376.132  Negative charged surface: 284.675  Volume: 364.125
  Hydrophobic surface: 516.167  Hydrophilic surface: 144.64
 
 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


MMs03333251
PUBCHEM-ZINC05644292