MMsINC Database Search


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MMsINC code: MMs03211755

Type: Neutral
Formula: C₁₂H₁₄NO₂PS

SMILES:

S=P(Oc1cc2c(nccc2)cc1)(OCC)C

InChI:

InChI=1/C12H14NO2PS/c1-3-14-16(2,17)15-11-6-7-12-10(9-11)5-4-8-13-12/h4-9H,3H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6142 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -3.48249	SlogP: 3.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0390784	Sterimol/B1: 2.63531	Sterimol/B2: 3.07533	Sterimol/B3: 4.09696
Sterimol/B4: 5.41302	Sterimol/L: 15.7159

Surface and Volume Properties
Accessible surface: 477.565	Positive charged surface: 284.888	Negative charged surface: 189.009	Volume: 244.25
Hydrophobic surface: 347.811	Hydrophilic surface: 129.754

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.