MMsINC Database Search


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MMsINC code: MMs02278911

Type: Neutral
Formula: C₁₁H₄O₃S₂

SMILES:

s1c2c(cc1C=O)C(=O)c1c(scc1)C2=O

InChI:

InChI=1/C11H4O3S2/c12-4-5-3-7-8(13)6-1-2-15-10(6)9(14)11(7)16-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8707 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.65737	SlogP: 2.3975	Reactive groups: 1

Topological Properties
Globularity: 7.63588e-08	Sterimol/B1: 2.18506	Sterimol/B2: 2.18566	Sterimol/B3: 3.11973
Sterimol/B4: 5.64575	Sterimol/L: 13.6431

Surface and Volume Properties
Accessible surface: 400.557	Positive charged surface: 130.141	Negative charged surface: 270.416	Volume: 195.75
Hydrophobic surface: 252.747	Hydrophilic surface: 147.81

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.