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MMsINC code: MMs01862390

Type: Ionized
Formula: C₂₁H₁₇N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C21H18N2O4S/c1-12-15(20(25)26)8-5-9-17(12)22-21(28)23-19(24)16-10-13-6-3-4-7-14(13)11-18(16)27-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3116 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -7.13694	SlogP: 2.64712	Reactive groups: 0

Topological Properties
Globularity: 0.0989257	Sterimol/B1: 2.17168	Sterimol/B2: 5.83535	Sterimol/B3: 6.00113
Sterimol/B4: 6.55274	Sterimol/L: 17.9434

Surface and Volume Properties
Accessible surface: 657.305	Positive charged surface: 333.664	Negative charged surface: 313.386	Volume: 361.625
Hydrophobic surface: 467.088	Hydrophilic surface: 190.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01862389
IBS-ZINC02432622