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IBS-ZINC02238407

 MMsINC code: MMs01812512
Type: Neutral
Formula: C15H21N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC)nc2NCCO
InChI:   InChI=1/C15H21N3O2S2/c1-4-15(2)7-9-10(8-20-15)22-13-11(9)12(16-5-6-19)17-14(18-13)21-3/h19H,4-8H2,1-3H3,(H,16,17,18)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.484 g/mol  logS: -5.39017  SlogP: 3.32517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595563  Sterimol/B1: 2.80851  Sterimol/B2: 3.6094  Sterimol/B3: 4.95568
  Sterimol/B4: 7.07289  Sterimol/L: 16.1158 
 
 Surface and Volume Properties
  Accessible surface: 574.311  Positive charged surface: 375.98  Negative charged surface: 192.715  Volume: 309.125
  Hydrophobic surface: 383.692  Hydrophilic surface: 190.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.