MMsINC Database Search


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MMsINC code: MMs02686770

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N(c1ccccc1)c1ncccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6262 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.4732	SlogP: 3.91702	Reactive groups: 0

Topological Properties
Globularity: 0.168015	Sterimol/B1: 3.04428	Sterimol/B2: 4.54564	Sterimol/B3: 5.43205
Sterimol/B4: 7.2398	Sterimol/L: 13.2936

Surface and Volume Properties
Accessible surface: 544.595	Positive charged surface: 306.317	Negative charged surface: 238.278	Volume: 302.5
Hydrophobic surface: 492.107	Hydrophilic surface: 52.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.