MMsINC Database Search


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MMsINC code: MMs02268072

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1141 kcal/mol

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

Topological Properties
Globularity: 0.150648	Sterimol/B1: 2.18195	Sterimol/B2: 3.61814	Sterimol/B3: 3.63496
Sterimol/B4: 5.92028	Sterimol/L: 13.9386

Surface and Volume Properties
Accessible surface: 458.904	Positive charged surface: 238.316	Negative charged surface: 220.588	Volume: 227.75
Hydrophobic surface: 340.179	Hydrophilic surface: 118.725

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.