MMsINC Database Search


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MMsINC code: MMs02728202

Type: Neutral
Formula: C₂₀H₂₆O₂S₂

SMILES:

S(SCc1c(cc(cc1C)C)C)(=O)(=O)Cc1c(cc(cc1C)C)C

InChI:

InChI=1/C20H26O2S2/c1-13-7-15(3)19(16(4)8-13)11-23-24(21,22)12-20-17(5)9-14(2)10-18(20)6/h7-10H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.304 kcal/mol

Physical Properties
Molecular Weight: 362.558 g/mol	logS: -7.18483	SlogP: 5.83312	Reactive groups: 0

Topological Properties
Globularity: 0.113738	Sterimol/B1: 2.29638	Sterimol/B2: 4.23173	Sterimol/B3: 4.48966
Sterimol/B4: 7.48832	Sterimol/L: 16.0452

Surface and Volume Properties
Accessible surface: 606.24	Positive charged surface: 368.98	Negative charged surface: 237.26	Volume: 358.625
Hydrophobic surface: 557.151	Hydrophilic surface: 49.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.