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ASINEX-ZINC04904211

 MMsINC code: MMs00400268
Type: Neutral
Formula: C12H8N4O3S3
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)CSc1sc2c(n1)cccc2
InChI:   InChI=1/C12H8N4O3S3/c17-9(15-11-13-5-10(22-11)16(18)19)6-20-12-14-7-3-1-2-4-8(7)21-12/h1-5H,6H2,(H,13,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.419 g/mol  logS: -6.26242  SlogP: 3.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00192453  Sterimol/B1: 2.37359  Sterimol/B2: 2.3765  Sterimol/B3: 3.40079
  Sterimol/B4: 4.45726  Sterimol/L: 19.9427 
 
 Surface and Volume Properties
  Accessible surface: 552.959  Positive charged surface: 239.16  Negative charged surface: 313.8  Volume: 276.125
  Hydrophobic surface: 325.47  Hydrophilic surface: 227.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.