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COMGENEX-ZINC04876144

 MMsINC code: MMs01165398
Type: Neutral
Formula: C16H16N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CC=C)C
InChI:   InChI=1/C16H16N4O4S/c1-3-7-19(10-14(21)18-16-17-9-11(2)25-16)15(22)12-5-4-6-13(8-12)20(23)24/h3-6,8-9H,1,7,10H2,2H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=153.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -4.49267  SlogP: 2.62662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653259  Sterimol/B1: 3.28753  Sterimol/B2: 3.82633  Sterimol/B3: 6.08185
  Sterimol/B4: 7.10174  Sterimol/L: 16.3483 
 
 Surface and Volume Properties
  Accessible surface: 602.005  Positive charged surface: 308.232  Negative charged surface: 293.774  Volume: 315.125
  Hydrophobic surface: 388.433  Hydrophilic surface: 213.572
 
 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.