MMsINC Database Search


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MMsINC code: MMs02522635

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C16H15NO4S/c1-20-15-8-9-16(14-7-3-2-6-13(14)15)22(18,19)17-11-12-5-4-10-21-12/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2366 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -4.67059	SlogP: 3.1863	Reactive groups: 0

Topological Properties
Globularity: 0.137569	Sterimol/B1: 2.38471	Sterimol/B2: 2.61925	Sterimol/B3: 6.27072
Sterimol/B4: 7.12273	Sterimol/L: 15.7003

Surface and Volume Properties
Accessible surface: 532.099	Positive charged surface: 288.571	Negative charged surface: 234.863	Volume: 283.25
Hydrophobic surface: 437.329	Hydrophilic surface: 94.77

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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Ions/Tautomers related molecules: no related molecules available.