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MMsINC code: MMs00143095

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S(C1CC(=O)N(C1=O)c1cccc(C)c1C)c1ccccc1C(O)=O

InChI:

InChI=1/C19H17NO4S/c1-11-6-5-8-14(12(11)2)20-17(21)10-16(18(20)22)25-15-9-4-3-7-13(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.958 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -5.31858	SlogP: 3.42584	Reactive groups: 0

Topological Properties
Globularity: 0.202861	Sterimol/B1: 2.08966	Sterimol/B2: 4.36233	Sterimol/B3: 5.09534
Sterimol/B4: 7.00588	Sterimol/L: 14.4058

Surface and Volume Properties
Accessible surface: 571.812	Positive charged surface: 313.566	Negative charged surface: 258.246	Volume: 321.5
Hydrophobic surface: 416.865	Hydrophilic surface: 154.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00143096
ASINEX-ZINC00629007