MMsINC Database Search


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MMsINC code: MMs02478373

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

S1(=O)(=O)N(C(Nc2ccccc2)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C19H16N2O2S/c22-24(23)18-14-8-7-13-17(18)19(20-15-9-3-1-4-10-15)21(24)16-11-5-2-6-12-16/h1-14,19-20H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6718 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -4.71623	SlogP: 4.1017	Reactive groups: 0

Topological Properties
Globularity: 0.100391	Sterimol/B1: 2.25297	Sterimol/B2: 3.44464	Sterimol/B3: 4.12896
Sterimol/B4: 9.88249	Sterimol/L: 13.0903

Surface and Volume Properties
Accessible surface: 549.305	Positive charged surface: 259.468	Negative charged surface: 289.837	Volume: 308.375
Hydrophobic surface: 477.798	Hydrophilic surface: 71.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.