MMsINC Database Search


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MMsINC code: MMs02227918

Type: Neutral
Formula: C₂₁H₂₀O₄S₂

SMILES:

S(=O)(=O)(C(S(=O)(=O)Cc1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20O4S2/c22-26(23,16-18-10-4-1-5-11-18)21(20-14-8-3-9-15-20)27(24,25)17-19-12-6-2-7-13-19/h1-15,21H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9298 kcal/mol

Physical Properties
Molecular Weight: 400.519 g/mol	logS: -4.99731	SlogP: 4.5435	Reactive groups: 0

Topological Properties
Globularity: 0.127229	Sterimol/B1: 2.62057	Sterimol/B2: 3.69745	Sterimol/B3: 3.98006
Sterimol/B4: 11.8403	Sterimol/L: 15.8703

Surface and Volume Properties
Accessible surface: 625.709	Positive charged surface: 320.801	Negative charged surface: 304.908	Volume: 361.625
Hydrophobic surface: 553.835	Hydrophilic surface: 71.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.