MMsINC Database Search


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MMsINC code: MMs01484756

Type: Neutral
Formula: C₂₂H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCc1cc(ccc1OCC)C(=O)C)=O

InChI:

InChI=1/C22H25NO6S/c1-3-28-21-11-8-18(16(2)24)14-19(21)15-29-22(25)17-6-9-20(10-7-17)30(26,27)23-12-4-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2259 kcal/mol

Physical Properties
Molecular Weight: 431.509 g/mol	logS: -4.69031	SlogP: 3.6958	Reactive groups: 0

Topological Properties
Globularity: 0.0472705	Sterimol/B1: 1.99828	Sterimol/B2: 3.39369	Sterimol/B3: 4.8951
Sterimol/B4: 10.4517	Sterimol/L: 19.0899

Surface and Volume Properties
Accessible surface: 725.459	Positive charged surface: 446.296	Negative charged surface: 279.163	Volume: 396.625
Hydrophobic surface: 561.674	Hydrophilic surface: 163.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.