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MMsINC code: MMs02715119

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.274 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.85336	SlogP: 2.87997	Reactive groups: 0

Topological Properties
Globularity: 0.112761	Sterimol/B1: 3.42822	Sterimol/B2: 4.86524	Sterimol/B3: 5.10182
Sterimol/B4: 5.68746	Sterimol/L: 17.5017

Surface and Volume Properties
Accessible surface: 619.006	Positive charged surface: 390.385	Negative charged surface: 224.617	Volume: 369.125
Hydrophobic surface: 499.229	Hydrophilic surface: 119.777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02715120
PUBCHEM-ZINC00625679