MMsINC Database Search


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MMsINC code: MMs02670627

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O2S/c1-14-4-6-15(7-5-14)16-8-10-18(11-9-16)23(21,22)20-17-3-2-12-19-13-17/h2-13,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8327 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.68888	SlogP: 3.85782	Reactive groups: 0

Topological Properties
Globularity: 0.0690516	Sterimol/B1: 3.35331	Sterimol/B2: 4.00743	Sterimol/B3: 4.52616
Sterimol/B4: 6.10253	Sterimol/L: 15.7982

Surface and Volume Properties
Accessible surface: 546.927	Positive charged surface: 304.147	Negative charged surface: 233.67	Volume: 301.875
Hydrophobic surface: 447.163	Hydrophilic surface: 99.764

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.