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CHEMDIV-ZINC04920723

 MMsINC code: MMs00967652
Type: Neutral
Formula: C18H20N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCn2c3c(nc12)cccc3)c1nc[nH]c1
InChI:   InChI=1/C18H20N6O3S/c25-17(24-10-9-23-15-4-2-1-3-14(15)21-18(23)24)13-5-7-22(8-6-13)28(26,27)16-11-19-12-20-16/h1-4,11-13H,5-10H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=85.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.463 g/mol  logS: -3.47751  SlogP: 1.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378763  Sterimol/B1: 3.40667  Sterimol/B2: 3.62303  Sterimol/B3: 3.85313
  Sterimol/B4: 5.15677  Sterimol/L: 19.9227 
 
 Surface and Volume Properties
  Accessible surface: 627.685  Positive charged surface: 414.594  Negative charged surface: 213.091  Volume: 348.75
  Hydrophobic surface: 451.767  Hydrophilic surface: 175.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.