MMsINC Database Search


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MMsINC code: MMs02634308

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S₂

SMILES:

s1c(ccc1S(=O)(=O)Nc1cc(cc(c1)C)C)-c1ncccc1

InChI:

InChI=1/C17H16N2O2S2/c1-12-9-13(2)11-14(10-12)19-23(20,21)17-7-6-16(22-17)15-5-3-4-8-18-15/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2999 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -5.06541	SlogP: 4.22774	Reactive groups: 0

Topological Properties
Globularity: 0.167282	Sterimol/B1: 2.17552	Sterimol/B2: 5.08506	Sterimol/B3: 5.43675
Sterimol/B4: 6.30833	Sterimol/L: 15.6721

Surface and Volume Properties
Accessible surface: 574.704	Positive charged surface: 310.64	Negative charged surface: 264.065	Volume: 309.75
Hydrophobic surface: 475.389	Hydrophilic surface: 99.315

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.