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IFLAB-ZINC04941782

 MMsINC code: MMs02068935
Type: Neutral
Formula: C18H20ClN5O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)N2CCN(CC2)C)cc1
InChI:   InChI=1/C18H20ClN5O2S/c1-22-6-8-23(9-7-22)18(26)17(25)20-16-14-10-27-11-15(14)21-24(16)13-4-2-12(19)3-5-13/h2-5H,6-11H2,1H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.91 g/mol  logS: -4.1405  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880365  Sterimol/B1: 2.36242  Sterimol/B2: 5.06447  Sterimol/B3: 6.61332
  Sterimol/B4: 7.40761  Sterimol/L: 15.9145 
 
 Surface and Volume Properties
  Accessible surface: 639.235  Positive charged surface: 396.714  Negative charged surface: 242.521  Volume: 360
  Hydrophobic surface: 507.699  Hydrophilic surface: 131.536
 
 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


MMs02068936
IFLAB-ZINC04941782