MMsINC Database Search


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MMsINC code: MMs00192295

Type: Neutral
Formula: C₂₀H₁₆O₃S₂

SMILES:

s1c(ccc1SC(=O)c1ccccc1)CCOC(=O)c1ccccc1

InChI:

InChI=1/C20H16O3S2/c21-19(15-7-3-1-4-8-15)23-14-13-17-11-12-18(24-17)25-20(22)16-9-5-2-6-10-16/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8263 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -6.89052	SlogP: 5.08007	Reactive groups: 0

Topological Properties
Globularity: 0.0296489	Sterimol/B1: 3.45449	Sterimol/B2: 3.66059	Sterimol/B3: 4.1205
Sterimol/B4: 6.65021	Sterimol/L: 21.5221

Surface and Volume Properties
Accessible surface: 649.425	Positive charged surface: 338.591	Negative charged surface: 310.833	Volume: 340.625
Hydrophobic surface: 589.294	Hydrophilic surface: 60.131

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.