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ASINEX-ZINC04134095

 MMsINC code: MMs00309558
Type: Neutral
Formula: C21H25N3O2S2
SMILES:   s1cccc1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=S)NCCCOC
InChI:   InChI=1/C21H25N3O2S2/c1-15-6-7-19-16(11-15)12-17(20(25)23-19)13-24(14-18-5-3-10-28-18)21(27)22-8-4-9-26-2/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,27)(H,23,25)

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Potential Energy
Epot(MMFF94)=63.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -5.97906  SlogP: 4.07162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619666  Sterimol/B1: 3.45276  Sterimol/B2: 3.71072  Sterimol/B3: 4.38451
  Sterimol/B4: 10.8156  Sterimol/L: 17.5266 
 
 Surface and Volume Properties
  Accessible surface: 691.702  Positive charged surface: 433.761  Negative charged surface: 257.941  Volume: 396.125
  Hydrophobic surface: 570.294  Hydrophilic surface: 121.408
 
 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: no related molecules available.