MMsINC Database Search


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MMsINC code: MMs03008003

Type: Neutral
Formula: C₂₀H₁₉O₂PS

SMILES:

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

InChI:

InChI=1/C20H19O2PS/c21-19(16-10-4-1-5-11-16)23(24,18-14-8-3-9-15-18)20(22)17-12-6-2-7-13-17/h1-15,19-22H/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.281 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -5.07158	SlogP: 4.3646	Reactive groups: 0

Topological Properties
Globularity: 0.155357	Sterimol/B1: 4.14479	Sterimol/B2: 4.19353	Sterimol/B3: 5.3519
Sterimol/B4: 6.45186	Sterimol/L: 13.7028

Surface and Volume Properties
Accessible surface: 551.361	Positive charged surface: 291.248	Negative charged surface: 260.113	Volume: 335.5
Hydrophobic surface: 470.331	Hydrophilic surface: 81.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.