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MMsINC code: MMs01724166

Type: Ionized
Formula: C₁₈H₁₅N₂O₃S₂-

SMILES:

S(CC(=O)Nc1cc(S(=O)([O-])=[NH])ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O3S2/c19-25(22,23)17-7-3-6-15(11-17)20-18(21)12-24-16-9-8-13-4-1-2-5-14(13)10-16/h1-11H,12H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4498 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -6.53159	SlogP: 3.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0262837	Sterimol/B1: 2.87519	Sterimol/B2: 4.29617	Sterimol/B3: 4.49981
Sterimol/B4: 5.17103	Sterimol/L: 19.1331

Surface and Volume Properties
Accessible surface: 618.211	Positive charged surface: 271.312	Negative charged surface: 337.155	Volume: 328.125
Hydrophobic surface: 434.864	Hydrophilic surface: 183.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

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Parent related molecule:

MMs01724165
ENAMINE-ZINC07191709