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MMsINC code: MMs01037382

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)Cc2c3cc(ccc3oc2)C)cc1

InChI:

InChI=1/C17H16N2O4S/c1-11-2-7-16-15(8-11)12(10-23-16)9-17(20)19-13-3-5-14(6-4-13)24(18,21)22/h2-8,10H,9H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5079 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -5.5622	SlogP: 2.56979	Reactive groups: 0

Topological Properties
Globularity: 0.0929343	Sterimol/B1: 2.16068	Sterimol/B2: 3.61534	Sterimol/B3: 4.67827
Sterimol/B4: 8.11787	Sterimol/L: 16.8164

Surface and Volume Properties
Accessible surface: 583.163	Positive charged surface: 316.28	Negative charged surface: 263.216	Volume: 304
Hydrophobic surface: 402.995	Hydrophilic surface: 180.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01037383
CHEMDIV-ZINC06809733