MMsINC Database Search


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MMsINC code: MMs01445058

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(cc1)C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H22N2O4S/c1-14-4-6-16(7-5-14)12-20-19(23)13-21(3)26(24,25)18-10-8-17(9-11-18)15(2)22/h4-11H,12-13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7385 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.0251	SlogP: 2.40092	Reactive groups: 0

Topological Properties
Globularity: 0.0710824	Sterimol/B1: 3.90988	Sterimol/B2: 4.10521	Sterimol/B3: 5.67941
Sterimol/B4: 7.13109	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 642.017	Positive charged surface: 385.779	Negative charged surface: 256.238	Volume: 352.625
Hydrophobic surface: 504.745	Hydrophilic surface: 137.272

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.