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PUBCHEM-ZINC03912149

 MMsINC code: MMs03084403
Type: Neutral
Formula: C18H22N6OS
SMILES:   S(CC(=O)Nc1n[nH]c(c1)C)c1nc(NCCCC)c2c(n1)cccc2
InChI:   InChI=1/C18H22N6OS/c1-3-4-9-19-17-13-7-5-6-8-14(13)20-18(22-17)26-11-16(25)21-15-10-12(2)23-24-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,22)(H2,21,23,24,25)

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Potential Energy
Epot(MMFF94)=37.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.481 g/mol  logS: -5.9666  SlogP: 3.60412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00716331  Sterimol/B1: 2.37688  Sterimol/B2: 2.51089  Sterimol/B3: 2.57205
  Sterimol/B4: 11.1131  Sterimol/L: 19.8486 
 
 Surface and Volume Properties
  Accessible surface: 678.94  Positive charged surface: 439.384  Negative charged surface: 234.147  Volume: 352.375
  Hydrophobic surface: 445.754  Hydrophilic surface: 233.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.