MMsINC Database Search


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MMsINC code: MMs01698832

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C17H19NO3S/c1-13-6-8-14(9-7-13)11-18-17(19)16-5-3-4-15(10-16)12-22(2,20)21/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9942 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.85756	SlogP: 3.00242	Reactive groups: 0

Topological Properties
Globularity: 0.043938	Sterimol/B1: 3.38207	Sterimol/B2: 3.93283	Sterimol/B3: 4.12097
Sterimol/B4: 4.81959	Sterimol/L: 19.0449

Surface and Volume Properties
Accessible surface: 589.61	Positive charged surface: 330.025	Negative charged surface: 259.586	Volume: 302.5
Hydrophobic surface: 480.858	Hydrophilic surface: 108.752

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.