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MAYBRIDGE-ZINC02154941

 MMsINC code: MMs02158978
Type: Neutral
Formula: C16H17N3OS3
SMILES:   s1cc2c(-c3nc(SCC(=O)NCC=C)ncc3CC2)c1SC
InChI:   InChI=1/C16H17N3OS3/c1-3-6-17-12(20)9-23-16-18-7-10-4-5-11-8-22-15(21-2)13(11)14(10)19-16/h3,7-8H,1,4-6,9H2,2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=37.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.53 g/mol  logS: -6.18017  SlogP: 3.41984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155481  Sterimol/B1: 2.46047  Sterimol/B2: 2.78735  Sterimol/B3: 3.12582
  Sterimol/B4: 9.27314  Sterimol/L: 19.2225 
 
 Surface and Volume Properties
  Accessible surface: 621.17  Positive charged surface: 379.313  Negative charged surface: 241.858  Volume: 326.75
  Hydrophobic surface: 421.238  Hydrophilic surface: 199.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.