MMsINC Database Search


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MMsINC code: MMs01428916

Type: Neutral
Formula: C₂₂H₂₇NO₆S

SMILES:

S(Oc1ccccc1C(OCC(=O)NC(CC)CC)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C22H27NO6S/c1-5-17(6-2)23-21(24)14-28-22(25)18-9-7-8-10-19(18)29-30(26,27)20-13-15(3)11-12-16(20)4/h7-13,17H,5-6,14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.88 kcal/mol

Physical Properties
Molecular Weight: 433.525 g/mol	logS: -5.72886	SlogP: 3.53274	Reactive groups: 0

Topological Properties
Globularity: 0.0753581	Sterimol/B1: 2.66728	Sterimol/B2: 3.18553	Sterimol/B3: 6.16218
Sterimol/B4: 7.69587	Sterimol/L: 19.1609

Surface and Volume Properties
Accessible surface: 703.056	Positive charged surface: 437.345	Negative charged surface: 265.711	Volume: 404.625
Hydrophobic surface: 563.756	Hydrophilic surface: 139.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.