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CHEMBLOCK-ZINC01430737

 MMsINC code: MMs00523704
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(=O)(=O)(NC1CCCCC1n1nnc(c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H22N4O2S/c25-27(26,17-11-5-2-6-12-17)22-18-13-7-8-14-20(18)24-15-19(21-23-24)16-9-3-1-4-10-16/h1-6,9-12,15,18,20,22H,7-8,13-14H2/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.21861  SlogP: 3.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178155  Sterimol/B1: 3.22483  Sterimol/B2: 4.15648  Sterimol/B3: 4.71224
  Sterimol/B4: 6.89333  Sterimol/L: 14.8201 
 
 Surface and Volume Properties
  Accessible surface: 570.621  Positive charged surface: 332.614  Negative charged surface: 238.007  Volume: 356.25
  Hydrophobic surface: 462.402  Hydrophilic surface: 108.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.