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NCID-ZINC06019910

 MMsINC code: MMs02518201
Type: Ionized
Formula: C16H16N3O7S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)COc1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C16H17N3O7S/c1-16(2)12(15(22)23)18-13(21)11(14(18)27-16)17-10(20)7-26-9-5-3-8(4-6-9)19(24)25/h3-6,11-12,14H,7H2,1-2H3,(H,17,20)(H,22,23)/p-1/t11-,12+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.384 g/mol  logS: -4.54564  SlogP: -0.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343784  Sterimol/B1: 2.25232  Sterimol/B2: 3.66522  Sterimol/B3: 4.85559
  Sterimol/B4: 5.01972  Sterimol/L: 19.4829 
 
 Surface and Volume Properties
  Accessible surface: 615.149  Positive charged surface: 262.543  Negative charged surface: 321.947  Volume: 328.875
  Hydrophobic surface: 302.588  Hydrophilic surface: 312.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02518200
NCID-ZINC06019910