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ENAMINE-ZINC03443100

 MMsINC code: MMs01445465
Type: Ionized
Formula: C19H18N5O5S2-
SMILES:   S(CC(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCc1ccc(S(=O)([O-])=[NH
])cc1
InChI:   InChI=1/C19H19N5O5S2/c20-18(27)23-16(25)11-30-19-22-15-4-2-1-3-14(15)17(26)24(19)10-9-12-5-7-13(8-6-12)31(21,28)29/h1-8H,9-11H2,(H5,20,21,23,25,27,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.515 g/mol  logS: -5.72076  SlogP: 1.27227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369405  Sterimol/B1: 2.44619  Sterimol/B2: 3.15649  Sterimol/B3: 3.51535
  Sterimol/B4: 12.9043  Sterimol/L: 18.3476 
 
 Surface and Volume Properties
  Accessible surface: 706.03  Positive charged surface: 359.995  Negative charged surface: 346.036  Volume: 388.125
  Hydrophobic surface: 376.013  Hydrophilic surface: 330.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  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: 0
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Parent related molecule:


MMs01445464
ENAMINE-ZINC03443100