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PUBCHEM-ZINC05690484

 MMsINC code: MMs03350277
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2)C(OCCN(CC)CC)=O)=C(O)N1
InChI:   InChI=1/C18H22N4O4S/c1-3-22(4-2)9-10-26-17(25)12-5-7-13(8-6-12)19-11-14-15(23)20-18(27)21-16(14)24/h5-8,11H,3-4,9-10H2,1-2H3,(H3,20,21,23,24,27)/b19-11+

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Potential Energy
Epot(MMFF94)=52.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -4.50611  SlogP: 1.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256761  Sterimol/B1: 2.42483  Sterimol/B2: 4.26737  Sterimol/B3: 4.98087
  Sterimol/B4: 5.66211  Sterimol/L: 21.2533 
 
 Surface and Volume Properties
  Accessible surface: 677.748  Positive charged surface: 425.359  Negative charged surface: 252.389  Volume: 358.25
  Hydrophobic surface: 373.914  Hydrophilic surface: 303.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03350278
PUBCHEM-ZINC05690484