MMsINC Database Search


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MMsINC code: MMs00458666

Type: Neutral
Formula: C₁₈H₂₃O₃PS₂

SMILES:

S(P(=S)(OCC)c1ccc(OC)cc1)C(OCC)c1ccccc1

InChI:

InChI=1/C18H23O3PS2/c1-4-20-18(15-9-7-6-8-10-15)24-22(23,21-5-2)17-13-11-16(19-3)12-14-17/h6-14,18H,4-5H2,1-3H3/t18-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4319 kcal/mol

Physical Properties
Molecular Weight: 382.485 g/mol	logS: -6.03383	SlogP: 5.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0839837	Sterimol/B1: 2.47289	Sterimol/B2: 3.19043	Sterimol/B3: 5.55245
Sterimol/B4: 10.4615	Sterimol/L: 16.097

Surface and Volume Properties
Accessible surface: 624.585	Positive charged surface: 387.823	Negative charged surface: 236.761	Volume: 363.375
Hydrophobic surface: 498.323	Hydrophilic surface: 126.262

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.