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PUBCHEM-ZINC06200531

 MMsINC code: MMs03607958
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S(CCNC(=O)c1nc(oc1)C(N)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C17H20N4O2S/c1-24-7-6-19-16(22)15-10-23-17(21-15)13(18)8-11-9-20-14-5-3-2-4-12(11)14/h2-5,9-10,13,20H,6-8,18H2,1H3,(H,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -3.10635  SlogP: 2.58667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02245  Sterimol/B1: 3.17533  Sterimol/B2: 3.21021  Sterimol/B3: 3.22252
  Sterimol/B4: 8.921  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 635.093  Positive charged surface: 380.324  Negative charged surface: 250.125  Volume: 326.375
  Hydrophobic surface: 436.941  Hydrophilic surface: 198.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.