MMsINC Database Search


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MMsINC code: MMs01613406

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2oc3c(cccc3)c2C)c(cc1)C

InChI:

InChI=1/C19H20N2O4S/c1-12-9-10-14(26(23,24)21(3)4)11-16(12)20-19(22)18-13(2)15-7-5-6-8-17(15)25-18/h5-11H,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4285 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.18762	SlogP: 3.55224	Reactive groups: 0

Topological Properties
Globularity: 0.031366	Sterimol/B1: 2.1164	Sterimol/B2: 2.3025	Sterimol/B3: 4.62532
Sterimol/B4: 9.04572	Sterimol/L: 17.3737

Surface and Volume Properties
Accessible surface: 618.338	Positive charged surface: 385.749	Negative charged surface: 226.83	Volume: 340.125
Hydrophobic surface: 531.797	Hydrophilic surface: 86.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.