MMsINC Database Search


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MMsINC code: MMs01863527

Type: Neutral
Formula: C₁₁H₁₅O₄PS₂

SMILES:

S(P(=S)(OC)O)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C11H15O4PS2/c1-3-15-11(12)10(18-16(13,17)14-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,13,17)/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.717 kcal/mol

Physical Properties
Molecular Weight: 306.343 g/mol	logS: -4.12656	SlogP: 2.9827	Reactive groups: 0

Topological Properties
Globularity: 0.133973	Sterimol/B1: 3.08716	Sterimol/B2: 3.9047	Sterimol/B3: 4.26693
Sterimol/B4: 7.82629	Sterimol/L: 14.45

Surface and Volume Properties
Accessible surface: 515.914	Positive charged surface: 308.996	Negative charged surface: 206.918	Volume: 265.625
Hydrophobic surface: 349.165	Hydrophilic surface: 166.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.