MMsINC Database Search


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MMsINC code: MMs02096184

Type: Neutral
Formula: C₁₉H₁₆O₃S₂

SMILES:

S(=O)(=O)(CC(=O)CSc1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H16O3S2/c20-17(14-24(21,22)19-8-2-1-3-9-19)13-23-18-11-10-15-6-4-5-7-16(15)12-18/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0605 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -6.55054	SlogP: 3.9749	Reactive groups: 1

Topological Properties
Globularity: 0.0266685	Sterimol/B1: 2.99234	Sterimol/B2: 3.61715	Sterimol/B3: 3.61879
Sterimol/B4: 5.37286	Sterimol/L: 20.0121

Surface and Volume Properties
Accessible surface: 597.166	Positive charged surface: 283.92	Negative charged surface: 302.996	Volume: 324.375
Hydrophobic surface: 482.265	Hydrophilic surface: 114.901

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.