MMsINC Database Search


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MMsINC code: MMs01305276

Type: Neutral
Formula: C₁₆H₁₈NO₂PS

SMILES:

S=P(OC)(OC)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C16H18NO2PS/c1-4-17-15-8-6-5-7-13(15)14-11-12(9-10-16(14)17)20(21,18-2)19-3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6814 kcal/mol

Physical Properties
Molecular Weight: 319.365 g/mol	logS: -5.04632	SlogP: 4.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0395068	Sterimol/B1: 2.42156	Sterimol/B2: 3.41644	Sterimol/B3: 3.56148
Sterimol/B4: 8.343	Sterimol/L: 13.8896

Surface and Volume Properties
Accessible surface: 534.351	Positive charged surface: 310.911	Negative charged surface: 211.774	Volume: 301
Hydrophobic surface: 433.573	Hydrophilic surface: 100.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.