MMsINC Database Search


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MMsINC code: MMs01242221

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C20H24N2O4S/c1-14-12-15(2)19(16(3)13-14)21-20(23)17-4-6-18(7-5-17)27(24,25)22-8-10-26-11-9-22/h4-7,12-13H,8-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.402 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.35477	SlogP: 2.88506	Reactive groups: 0

Topological Properties
Globularity: 0.0450222	Sterimol/B1: 3.21965	Sterimol/B2: 4.38142	Sterimol/B3: 4.90476
Sterimol/B4: 4.93458	Sterimol/L: 19.0038

Surface and Volume Properties
Accessible surface: 646.325	Positive charged surface: 409.788	Negative charged surface: 236.537	Volume: 361.375
Hydrophobic surface: 553.969	Hydrophilic surface: 92.356

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.