MMsINC Database Search


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MMsINC code: MMs02283108

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

S(=O)(=O)(c1ccccc1N)c1ccc(cc1)C

InChI:

InChI=1/C13H13NO2S/c1-10-6-8-11(9-7-10)17(15,16)13-5-3-2-4-12(13)14/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0227 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.54423	SlogP: 2.41002	Reactive groups: 0

Topological Properties
Globularity: 0.149571	Sterimol/B1: 2.49297	Sterimol/B2: 3.9365	Sterimol/B3: 4.12247
Sterimol/B4: 5.55386	Sterimol/L: 13.0948

Surface and Volume Properties
Accessible surface: 441.84	Positive charged surface: 230.493	Negative charged surface: 211.347	Volume: 228
Hydrophobic surface: 352.94	Hydrophilic surface: 88.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.