MMsINC Database Search


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MMsINC code: MMs02700058

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C12H13NO3S/c1-13-17(14,15)12-8-7-11(16-2)9-5-3-4-6-10(9)12/h3-8,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6978 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -3.15112	SlogP: 1.7565	Reactive groups: 0

Topological Properties
Globularity: 0.120302	Sterimol/B1: 2.21204	Sterimol/B2: 2.83295	Sterimol/B3: 5.36389
Sterimol/B4: 7.00743	Sterimol/L: 12.0184

Surface and Volume Properties
Accessible surface: 435.098	Positive charged surface: 280.626	Negative charged surface: 146.792	Volume: 225.25
Hydrophobic surface: 349.694	Hydrophilic surface: 85.404

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.