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PUBCHEM-ZINC03495614

 MMsINC code: MMs03015283
Type: Neutral
Formula: C17H20N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C17H20N4OS2/c1-11-6-2-3-7-12(11)18-15(22)10-23-16-19-20-17-21(16)13-8-4-5-9-14(13)24-17/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,18,22)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.506 g/mol  logS: -6.37566  SlogP: 3.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04105  Sterimol/B1: 2.31591  Sterimol/B2: 3.44132  Sterimol/B3: 5.16709
  Sterimol/B4: 6.18567  Sterimol/L: 18.5195 
 
 Surface and Volume Properties
  Accessible surface: 607.015  Positive charged surface: 348.203  Negative charged surface: 258.811  Volume: 332.5
  Hydrophobic surface: 455.701  Hydrophilic surface: 151.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.