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IBS-ZINC02388338

 MMsINC code: MMs01848717
Type: Neutral
Formula: C16H23N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC)nc2NCC(O)C
InChI:   InChI=1/C16H23N3O2S2/c1-5-16(3)6-10-11(8-21-16)23-14-12(10)13(17-7-9(2)20)18-15(19-14)22-4/h9,20H,5-8H2,1-4H3,(H,17,18,19)/t9-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.511 g/mol  logS: -5.71738  SlogP: 3.71367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630793  Sterimol/B1: 3.0176  Sterimol/B2: 3.58676  Sterimol/B3: 6.00552
  Sterimol/B4: 7.16366  Sterimol/L: 15.506 
 
 Surface and Volume Properties
  Accessible surface: 596.985  Positive charged surface: 381.394  Negative charged surface: 210.138  Volume: 328.5
  Hydrophobic surface: 393.829  Hydrophilic surface: 203.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.