MMsINC Database Search


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MMsINC code: MMs02502742

Type: Neutral
Formula: C₂₄H₂₂O₄S

SMILES:

S(C1CCOC(=O)CCc2cc(Oc3ccc1cc3)c(O)cc2)c1ccccc1

InChI:

InChI=1/C24H22O4S/c25-21-12-6-17-7-13-24(26)27-15-14-23(29-20-4-2-1-3-5-20)18-8-10-19(11-9-18)28-22(21)16-17/h1-6,8-12,16,23,25H,7,13-15H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.602 kcal/mol

Physical Properties
Molecular Weight: 406.502 g/mol	logS: -6.27067	SlogP: 5.99287	Reactive groups: 0

Topological Properties
Globularity: 0.0874314	Sterimol/B1: 3.40358	Sterimol/B2: 3.85034	Sterimol/B3: 4.12101
Sterimol/B4: 7.35214	Sterimol/L: 16.1702

Surface and Volume Properties
Accessible surface: 601.933	Positive charged surface: 363.179	Negative charged surface: 238.754	Volume: 378.375
Hydrophobic surface: 503.071	Hydrophilic surface: 98.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.