MMsINC Database Search


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MMsINC code: MMs01724995

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

S(=O)(C(c1ccccc1)c1ccccc1)CC(=O)N

InChI:

InChI=1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3251 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.66555	SlogP: 2.1055	Reactive groups: 0

Topological Properties
Globularity: 0.211747	Sterimol/B1: 2.47811	Sterimol/B2: 3.50012	Sterimol/B3: 4.25213
Sterimol/B4: 8.26821	Sterimol/L: 13.5738

Surface and Volume Properties
Accessible surface: 492.459	Positive charged surface: 281.693	Negative charged surface: 210.766	Volume: 258.75
Hydrophobic surface: 355.1	Hydrophilic surface: 137.359

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.