MMsINC Database Search


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MMsINC code: MMs01731848

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C18H17NO3S/c1-12-7-10-18(13(2)11-12)23(21,22)19-16-8-9-17(20)15-6-4-3-5-14(15)16/h3-11,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5612 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.19704	SlogP: 3.96304	Reactive groups: 0

Topological Properties
Globularity: 0.326507	Sterimol/B1: 2.29894	Sterimol/B2: 3.93006	Sterimol/B3: 5.56916
Sterimol/B4: 7.37712	Sterimol/L: 12.4039

Surface and Volume Properties
Accessible surface: 529.728	Positive charged surface: 284.618	Negative charged surface: 236.009	Volume: 299.5
Hydrophobic surface: 416.511	Hydrophilic surface: 113.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.