MMsINC Database Search


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MMsINC code: MMs00146580

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(OCC)=O)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C20H24N2O6S/c1-5-28-20(24)15-6-8-16(9-7-15)21-19(23)14(2)22(29(4,25)26)17-10-12-18(27-3)13-11-17/h6-14H,5H2,1-4H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.803 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.3814	SlogP: 2.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0856002	Sterimol/B1: 3.30332	Sterimol/B2: 4.98883	Sterimol/B3: 6.30216
Sterimol/B4: 6.41791	Sterimol/L: 18.7969

Surface and Volume Properties
Accessible surface: 696.59	Positive charged surface: 442.729	Negative charged surface: 253.861	Volume: 381.5
Hydrophobic surface: 530.63	Hydrophilic surface: 165.96

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.