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IBS-ZINC01245185

 MMsINC code: MMs01763568
Type: Neutral
Formula: C19H21N3OS3
SMILES:   S1Cc2sc3nc(SCc4ccc(OC)cc4)nc(N)c3c2CC1(C)C
InChI:   InChI=1/C19H21N3OS3/c1-19(2)8-13-14(10-25-19)26-17-15(13)16(20)21-18(22-17)24-9-11-4-6-12(23-3)7-5-11/h4-7H,8-10H2,1-3H3,(H2,20,21,22)

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Potential Energy
Epot(MMFF94)=78.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.595 g/mol  logS: -7.98288  SlogP: 5.67507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365678  Sterimol/B1: 2.73878  Sterimol/B2: 3.86963  Sterimol/B3: 4.67877
  Sterimol/B4: 5.72195  Sterimol/L: 20.6929 
 
 Surface and Volume Properties
  Accessible surface: 651.889  Positive charged surface: 395.98  Negative charged surface: 250.502  Volume: 366.25
  Hydrophobic surface: 430.252  Hydrophilic surface: 221.637
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.