MMsINC Database Search


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MMsINC code: MMs00126183

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(Cc1c2cc(OC)ccc2oc1C(OCC)=O)c1ncccc1

InChI:

InChI=1/C18H17NO4S/c1-3-22-18(20)17-14(11-24-16-6-4-5-9-19-16)13-10-12(21-2)7-8-15(13)23-17/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0694 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -5.58487	SlogP: 4.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0587733	Sterimol/B1: 2.01114	Sterimol/B2: 3.79231	Sterimol/B3: 3.96268
Sterimol/B4: 12.1226	Sterimol/L: 14.9574

Surface and Volume Properties
Accessible surface: 621.125	Positive charged surface: 418.964	Negative charged surface: 197.37	Volume: 319.875
Hydrophobic surface: 505.868	Hydrophilic surface: 115.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.