MMsINC Database Search


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MMsINC code: MMs02772792

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1cc(ccc1C)C)C

InChI:

InChI=1/C19H22N2O4S/c1-13-8-9-14(2)18(10-13)21(26(4,24)25)12-19(23)20-17-7-5-6-16(11-17)15(3)22/h5-11H,12H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.304 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.24153	SlogP: 2.91074	Reactive groups: 0

Topological Properties
Globularity: 0.099659	Sterimol/B1: 2.21775	Sterimol/B2: 4.03503	Sterimol/B3: 4.20066
Sterimol/B4: 8.95522	Sterimol/L: 14.8361

Surface and Volume Properties
Accessible surface: 613.295	Positive charged surface: 345.468	Negative charged surface: 267.827	Volume: 351.25
Hydrophobic surface: 488.192	Hydrophilic surface: 125.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.