MMsINC Database Search


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MMsINC code: MMs00863312

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1OC)C)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C20H26N2O5S/c1-6-27-17-10-8-16(9-11-17)22(28(5,24)25)15(3)20(23)21-18-13-14(2)7-12-19(18)26-4/h7-13,15H,6H2,1-5H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.239 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -4.52397	SlogP: 3.19552	Reactive groups: 0

Topological Properties
Globularity: 0.133441	Sterimol/B1: 2.55109	Sterimol/B2: 2.82949	Sterimol/B3: 5.56065
Sterimol/B4: 10.1972	Sterimol/L: 16.8902

Surface and Volume Properties
Accessible surface: 683.913	Positive charged surface: 447.184	Negative charged surface: 236.728	Volume: 381.625
Hydrophobic surface: 553.468	Hydrophilic surface: 130.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.