MMsINC Database Search


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MMsINC code: MMs01629899

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1

InChI:

InChI=1/C20H22N2O4S/c1-4-22(5-2)27(24,25)16-12-10-15(11-13-16)21-20(23)19-14(3)17-8-6-7-9-18(17)26-19/h6-13H,4-5H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6577 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.68157	SlogP: 4.02402	Reactive groups: 0

Topological Properties
Globularity: 0.0338647	Sterimol/B1: 2.56911	Sterimol/B2: 3.02578	Sterimol/B3: 4.76275
Sterimol/B4: 6.61869	Sterimol/L: 19.6878

Surface and Volume Properties
Accessible surface: 644.025	Positive charged surface: 378.581	Negative charged surface: 259.456	Volume: 359.625
Hydrophobic surface: 506.435	Hydrophilic surface: 137.59

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.