MMsINC Database Search


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MMsINC code: MMs01982699

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C20H20N2O4S/c1-22(2)27(24,25)15-10-8-14(9-11-15)20(23)21-18-12-13-19(26-3)17-7-5-4-6-16(17)18/h4-13H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.105 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.19669	SlogP: 3.351	Reactive groups: 0

Topological Properties
Globularity: 0.0321658	Sterimol/B1: 3.49826	Sterimol/B2: 4.04305	Sterimol/B3: 4.28667
Sterimol/B4: 6.05186	Sterimol/L: 18.8867

Surface and Volume Properties
Accessible surface: 621.997	Positive charged surface: 390.435	Negative charged surface: 222.613	Volume: 351.25
Hydrophobic surface: 528.999	Hydrophilic surface: 92.998

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.