MMsINC Database Search


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MMsINC code: MMs00571833

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(Cc1oc2c(cc(OC)cc2)c1C(OCC)=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4872 kcal/mol

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

Topological Properties
Globularity: 0.0527523	Sterimol/B1: 2.40334	Sterimol/B2: 2.94123	Sterimol/B3: 4.28364
Sterimol/B4: 9.63006	Sterimol/L: 18.4318

Surface and Volume Properties
Accessible surface: 618.135	Positive charged surface: 401.035	Negative charged surface: 212.131	Volume: 316.875
Hydrophobic surface: 500.7	Hydrophilic surface: 117.435

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.