MMsINC Database Search


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MMsINC code: MMs02767466

Type: Neutral
Formula: C₂₄H₂₉NO₅S

SMILES:

S(=O)(=O)(NCCc1cc(OCC)c(OCC)cc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C24H29NO5S/c1-4-28-21-13-14-24(20-10-8-7-9-19(20)21)31(26,27)25-16-15-18-11-12-22(29-5-2)23(17-18)30-6-3/h7-14,17,25H,4-6,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5821 kcal/mol

Physical Properties
Molecular Weight: 443.564 g/mol	logS: -6.06288	SlogP: 4.55687	Reactive groups: 0

Topological Properties
Globularity: 0.203429	Sterimol/B1: 2.15864	Sterimol/B2: 3.2682	Sterimol/B3: 7.1579
Sterimol/B4: 10.1835	Sterimol/L: 17.8773

Surface and Volume Properties
Accessible surface: 773.301	Positive charged surface: 502.713	Negative charged surface: 263.382	Volume: 423.75
Hydrophobic surface: 617.513	Hydrophilic surface: 155.788

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.