MMsINC Database Search


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MMsINC code: MMs00862903

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OCC)=O)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H26N2O5S/c1-6-28-21(25)18-9-7-8-10-19(18)22-20(24)16(4)23(29(5,26)27)17-12-14(2)11-15(3)13-17/h7-13,16H,6H2,1-5H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.183 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.27886	SlogP: 3.27334	Reactive groups: 0

Topological Properties
Globularity: 0.166953	Sterimol/B1: 3.35844	Sterimol/B2: 4.28121	Sterimol/B3: 6.42483
Sterimol/B4: 7.22126	Sterimol/L: 16.7943

Surface and Volume Properties
Accessible surface: 692.566	Positive charged surface: 414.986	Negative charged surface: 277.58	Volume: 389.25
Hydrophobic surface: 549.601	Hydrophilic surface: 142.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.