MMsINC Database Search


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MMsINC code: MMs03238449

Type: Neutral
Formula: C₁₄H₁₈NO₃PS

SMILES:

S=P(Oc1cc(nc2c1cccc2)C)(OCC)OCC

InChI:

InChI=1/C14H18NO3PS/c1-4-16-19(20,17-5-2)18-14-10-11(3)15-13-9-7-6-8-12(13)14/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9439 kcal/mol

Physical Properties
Molecular Weight: 311.342 g/mol	logS: -4.37765	SlogP: 4.21952	Reactive groups: 0

Topological Properties
Globularity: 0.156474	Sterimol/B1: 2.0969	Sterimol/B2: 2.38953	Sterimol/B3: 5.33823
Sterimol/B4: 8.40737	Sterimol/L: 14.2133

Surface and Volume Properties
Accessible surface: 539.815	Positive charged surface: 333.756	Negative charged surface: 202.893	Volume: 284.875
Hydrophobic surface: 419.18	Hydrophilic surface: 120.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.