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IFLAB-ZINC04061274

 MMsINC code: MMs02010514
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2c(nc1NNC(=O)c1ccc(N(C)C)cc1)c(cc(c2)C)C
InChI:   InChI=1/C18H20N4OS/c1-11-9-12(2)16-15(10-11)24-18(19-16)21-20-17(23)13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=102.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -4.90081  SlogP: 3.73604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00499702  Sterimol/B1: 2.3593  Sterimol/B2: 2.51541  Sterimol/B3: 2.56457
  Sterimol/B4: 7.33842  Sterimol/L: 19.5487 
 
 Surface and Volume Properties
  Accessible surface: 625.167  Positive charged surface: 403.676  Negative charged surface: 221.49  Volume: 328.75
  Hydrophobic surface: 528.638  Hydrophilic surface: 96.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.