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NANOSIN-ZINC01879273

 MMsINC code: MMs02199424
Type: Neutral
Formula: C12H10N4O5S
SMILES:   s1cccc1C(=O)NCC(=O)N\N=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10N4O5S/c17-10(7-13-12(18)9-2-1-5-22-9)15-14-6-8-3-4-11(21-8)16(19)20/h1-6H,7H2,(H,13,18)(H,15,17)/b14-6+

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Potential Energy
Epot(MMFF94)=89.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.301 g/mol  logS: -4.37045  SlogP: 1.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00193797  Sterimol/B1: 2.3741  Sterimol/B2: 2.37601  Sterimol/B3: 4.41382
  Sterimol/B4: 4.70788  Sterimol/L: 19.3245 
 
 Surface and Volume Properties
  Accessible surface: 564.562  Positive charged surface: 254.637  Negative charged surface: 309.925  Volume: 263.5
  Hydrophobic surface: 310.579  Hydrophilic surface: 253.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.