MMsINC Database Search


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MMsINC code: MMs02714577

Type: Neutral
Formula: C₂₄H₃₄O₃S

SMILES:

S(Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)=O

InChI:

InChI=1/C24H34O3S/c1-15(2)19-11-9-12-20(16(3)4)23(19)26-28(25)27-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.829 kcal/mol

Physical Properties
Molecular Weight: 402.599 g/mol	logS: -8.52811	SlogP: 7.2167	Reactive groups: 0

Topological Properties
Globularity: 0.125672	Sterimol/B1: 2.40788	Sterimol/B2: 2.43111	Sterimol/B3: 4.37779
Sterimol/B4: 9.05188	Sterimol/L: 14.5915

Surface and Volume Properties
Accessible surface: 649.85	Positive charged surface: 421.276	Negative charged surface: 228.574	Volume: 417.125
Hydrophobic surface: 507.686	Hydrophilic surface: 142.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.