MMsINC Database Search


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MMsINC code: MMs01799091

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NCCCCCC(Oc1cc2OC(=O)C=C(c2cc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-16-7-10-19(11-8-16)31(27,28)24-13-5-3-4-6-22(25)29-18-9-12-20-17(2)14-23(26)30-21(20)15-18/h7-12,14-15,24H,3-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1182 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.04103	SlogP: 3.76162	Reactive groups: 0

Topological Properties
Globularity: 0.0354197	Sterimol/B1: 2.19063	Sterimol/B2: 3.08549	Sterimol/B3: 4.5976
Sterimol/B4: 7.46067	Sterimol/L: 23.7166

Surface and Volume Properties
Accessible surface: 763.17	Positive charged surface: 444.136	Negative charged surface: 319.034	Volume: 409.5
Hydrophobic surface: 579.453	Hydrophilic surface: 183.717

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