MMsINC Database Search


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MMsINC code: MMs02637134

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S1CC(=O)N(Cc2occc2)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C16H17NO4S/c1-19-11-5-6-13(14(8-11)20-2)16-17(15(18)10-22-16)9-12-4-3-7-21-12/h3-8,16H,9-10H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2621 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.0667	SlogP: 3.4329	Reactive groups: 0

Topological Properties
Globularity: 0.269878	Sterimol/B1: 2.55941	Sterimol/B2: 2.68967	Sterimol/B3: 6.74079
Sterimol/B4: 7.18296	Sterimol/L: 14.5442

Surface and Volume Properties
Accessible surface: 549.173	Positive charged surface: 359.816	Negative charged surface: 189.356	Volume: 292.75
Hydrophobic surface: 456.541	Hydrophilic surface: 92.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.