MMsINC Database Search


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MMsINC code: MMs03949953

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S1(=O)(=O)N(C)C(Cc2ccc(OC)cc2)C(O)c2c1cccc2

InChI:

InChI=1/C17H19NO4S/c1-18-15(11-12-7-9-13(22-2)10-8-12)17(19)14-5-3-4-6-16(14)23(18,20)21/h3-10,15,17,19H,11H2,1-2H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7018 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.09805	SlogP: 2.06947	Reactive groups: 0

Topological Properties
Globularity: 0.11937	Sterimol/B1: 2.27573	Sterimol/B2: 3.73824	Sterimol/B3: 4.63248
Sterimol/B4: 8.83616	Sterimol/L: 14.6583

Surface and Volume Properties
Accessible surface: 533.584	Positive charged surface: 344.514	Negative charged surface: 189.07	Volume: 302.75
Hydrophobic surface: 429.038	Hydrophilic surface: 104.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.