MMsINC Database Search


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MMsINC code: MMs00412572

Type: Neutral
Formula: C₉H₈Cl₂O₄S

SMILES:

Clc1cc(Cl)ccc1OCC1OS(OC1)=O

InChI:

InChI=1/C9H8Cl2O4S/c10-6-1-2-9(8(11)3-6)13-4-7-5-14-16(12)15-7/h1-3,7H,4-5H2/t7-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0344 kcal/mol

Physical Properties
Molecular Weight: 283.131 g/mol	logS: -3.82245	SlogP: 2.3663	Reactive groups: 0

Topological Properties
Globularity: 0.0358767	Sterimol/B1: 2.51445	Sterimol/B2: 3.0081	Sterimol/B3: 3.04251
Sterimol/B4: 6.33888	Sterimol/L: 14.2775

Surface and Volume Properties
Accessible surface: 445.97	Positive charged surface: 196.497	Negative charged surface: 249.473	Volume: 210.125
Hydrophobic surface: 339.772	Hydrophilic surface: 106.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.