MMsINC Database Search


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MMsINC code: MMs02734624

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)Nc1cc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O3S/c1-14-5-4-8-17(11-14)21-19(22)13-20-25(23,24)18-10-9-15-6-2-3-7-16(15)12-18/h2-12,20H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3956 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.57109	SlogP: 3.06522	Reactive groups: 0

Topological Properties
Globularity: 0.057223	Sterimol/B1: 2.31538	Sterimol/B2: 3.5071	Sterimol/B3: 4.38135
Sterimol/B4: 8.33207	Sterimol/L: 17.1633

Surface and Volume Properties
Accessible surface: 606.736	Positive charged surface: 324.777	Negative charged surface: 272.6	Volume: 327.5
Hydrophobic surface: 478.98	Hydrophilic surface: 127.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.