MMsINC Database Search


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MMsINC code: MMs03456223

Type: Neutral
Formula: C₂₀H₂₅O₃PS

SMILES:

S1(=O)(=O)CC(P(=O)(CCc2ccccc2)CCc2ccccc2)CC1

InChI:

InChI=1/C20H25O3PS/c21-24(20-13-16-25(22,23)17-20,14-11-18-7-3-1-4-8-18)15-12-19-9-5-2-6-10-19/h1-10,20H,11-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9593 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -3.22278	SlogP: 2.95174	Reactive groups: 0

Topological Properties
Globularity: 0.0828525	Sterimol/B1: 2.85292	Sterimol/B2: 3.05949	Sterimol/B3: 4.65992
Sterimol/B4: 9.01316	Sterimol/L: 17.2085

Surface and Volume Properties
Accessible surface: 628.516	Positive charged surface: 338.865	Negative charged surface: 289.651	Volume: 360.25
Hydrophobic surface: 531.979	Hydrophilic surface: 96.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.