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MMsINC code: MMs01934012

Type: Tautomer
Formula: C₁₇H₁₇NO₃S

SMILES:

s1cccc1C(=O)\C=C\1/NCCc2cc(OC)c(OC)cc/12

InChI:

InChI=1/C17H17NO3S/c1-20-15-8-11-5-6-18-13(12(11)9-16(15)21-2)10-14(19)17-4-3-7-22-17/h3-4,7-10,18H,5-6H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.131 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.8873	SlogP: 3.13477	Reactive groups: 1

Topological Properties
Globularity: 0.0429298	Sterimol/B1: 2.84371	Sterimol/B2: 3.16734	Sterimol/B3: 3.45895
Sterimol/B4: 8.0097	Sterimol/L: 15.2592

Surface and Volume Properties
Accessible surface: 533.49	Positive charged surface: 365.943	Negative charged surface: 167.546	Volume: 293.75
Hydrophobic surface: 462.03	Hydrophilic surface: 71.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01934011
IBS-ZINC05246066