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MMsINC code: MMs01647795

Type: Ionized
Formula: C₂₀H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C20H18N2O3S/c21-26(24,25)18-13-7-12-17(14-18)22-20(23)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H3,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8603 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.3098	SlogP: 3.4288	Reactive groups: 0

Topological Properties
Globularity: 0.144102	Sterimol/B1: 2.1101	Sterimol/B2: 3.91629	Sterimol/B3: 4.36867
Sterimol/B4: 9.16959	Sterimol/L: 16.2257

Surface and Volume Properties
Accessible surface: 615.68	Positive charged surface: 290.642	Negative charged surface: 325.038	Volume: 339.25
Hydrophobic surface: 483.241	Hydrophilic surface: 132.439

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:

MMs01647794
ENAMINE-ZINC05938729