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IBS-ZINC06661065

 MMsINC code: MMs01961497
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N(C(C(=O)NCCc2nc[nH]c2)C)C1=S
InChI:   InChI=1/C19H20N4O3S2/c1-12(17(24)21-8-7-14-10-20-11-22-14)23-18(25)16(28-19(23)27)9-13-3-5-15(26-2)6-4-13/h3-6,9-12H,7-8H2,1-2H3,(H,20,22)(H,21,24)/b16-9-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.37462  SlogP: 2.36687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054359  Sterimol/B1: 2.2849  Sterimol/B2: 3.37365  Sterimol/B3: 5.94481
  Sterimol/B4: 7.28864  Sterimol/L: 21.7137 
 
 Surface and Volume Properties
  Accessible surface: 681.21  Positive charged surface: 425.834  Negative charged surface: 255.377  Volume: 370.375
  Hydrophobic surface: 443.286  Hydrophilic surface: 237.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01961498
IBS-ZINC06661065