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COMGENEX-ZINC04910622

 MMsINC code: MMs01167303
Type: Neutral
Formula: C18H20N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)CC1CC1)C
InChI:   InChI=1/C18H20N4O4S/c1-11-3-6-14(7-15(11)22(25)26)17(24)21(9-13-4-5-13)10-16(23)20-18-19-8-12(2)27-18/h3,6-8,13H,4-5,9-10H2,1-2H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -4.78562  SlogP: 3.15904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740763  Sterimol/B1: 2.02091  Sterimol/B2: 3.23791  Sterimol/B3: 3.97203
  Sterimol/B4: 12.1185  Sterimol/L: 16.6829 
 
 Surface and Volume Properties
  Accessible surface: 643.993  Positive charged surface: 360.762  Negative charged surface: 283.232  Volume: 351
  Hydrophobic surface: 451.464  Hydrophilic surface: 192.529
 
 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.