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ENAMINE-ZINC03233275

 MMsINC code: MMs01320272
Type: Neutral
Formula: C18H12N4O4S
SMILES:   s1c2c(nc1NC(=O)CN1N=C(c3c(cccc3)C1=O)C(O)=O)cccc2
InChI:   InChI=1/C18H12N4O4S/c23-14(20-18-19-12-7-3-4-8-13(12)27-18)9-22-16(24)11-6-2-1-5-10(11)15(21-22)17(25)26/h1-8H,9H2,(H,25,26)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=110.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.384 g/mol  logS: -5.36458  SlogP: 2.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093962  Sterimol/B1: 3.28661  Sterimol/B2: 3.50676  Sterimol/B3: 5.39702
  Sterimol/B4: 7.07377  Sterimol/L: 18.215 
 
 Surface and Volume Properties
  Accessible surface: 605.832  Positive charged surface: 328.824  Negative charged surface: 277.008  Volume: 320.875
  Hydrophobic surface: 384.783  Hydrophilic surface: 221.049
 
 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


MMs01320273
ENAMINE-ZINC03233275