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MMsINC code: MMs03216646

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(O)(=O)(=O)c1cc(O)c2cc(Nc3c(cccc3C)C)ccc2c1

InChI:

InChI=1/C18H17NO4S/c1-11-4-3-5-12(2)18(11)19-14-7-6-13-8-15(24(21,22)23)10-17(20)16(13)9-14/h3-10,19-20H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4584 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -4.89214	SlogP: 3.58684	Reactive groups: 0

Topological Properties
Globularity: 0.11633	Sterimol/B1: 2.40757	Sterimol/B2: 2.56834	Sterimol/B3: 5.8614
Sterimol/B4: 5.94213	Sterimol/L: 16.2007

Surface and Volume Properties
Accessible surface: 559.571	Positive charged surface: 294.438	Negative charged surface: 254.488	Volume: 307.875
Hydrophobic surface: 382.142	Hydrophilic surface: 177.429

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03216647
PUBCHEM-ZINC05161212