MMsINC Database Search


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MMsINC code: MMs00961139

Type: Ionized
Formula: C₁₈H₁₆N₃O₆S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C(=O)[O-])c1cc2N(C)C(=O)C(=O)N(c2cc1)C

InChI:

InChI=1/C18H17N3O6S/c1-10-4-5-11(18(24)25)8-13(10)19-28(26,27)12-6-7-14-15(9-12)21(3)17(23)16(22)20(14)2/h4-9,19H,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7135 kcal/mol

Physical Properties
Molecular Weight: 402.407 g/mol	logS: -3.77808	SlogP: 0.09852	Reactive groups: 0

Topological Properties
Globularity: 0.25222	Sterimol/B1: 2.66079	Sterimol/B2: 2.98824	Sterimol/B3: 6.92928
Sterimol/B4: 7.81516	Sterimol/L: 13.474

Surface and Volume Properties
Accessible surface: 562.962	Positive charged surface: 296.944	Negative charged surface: 266.018	Volume: 340.125
Hydrophobic surface: 316.25	Hydrophilic surface: 246.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00961138
CHEMDIV-ZINC04885181