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ENAMINE-ZINC03270469

 MMsINC code: MMs01342233
Type: Neutral
Formula: C18H14N4O4S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN1N=C(c2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C18H14N4O4S/c1-8-9(2)27-16-13(8)15(23)19-12(20-16)7-22-17(24)11-6-4-3-5-10(11)14(21-22)18(25)26/h3-6H,7H2,1-2H3,(H,25,26)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=100.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.4 g/mol  logS: -5.12108  SlogP: 2.08304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155734  Sterimol/B1: 4.54769  Sterimol/B2: 4.73568  Sterimol/B3: 5.03088
  Sterimol/B4: 5.90717  Sterimol/L: 15.3945 
 
 Surface and Volume Properties
  Accessible surface: 592.758  Positive charged surface: 328.424  Negative charged surface: 264.335  Volume: 325.25
  Hydrophobic surface: 382.144  Hydrophilic surface: 210.614
 
 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


MMs01342234
ENAMINE-ZINC03270469