MMsINC Database Search


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MMsINC code: MMs02993424

Type: Neutral
Formula: C₁₅H₁₆NO₂PS

SMILES:

S=P1(OCCCN1c1ccccc1)Oc1ccccc1

InChI:

InChI=1/C15H16NO2PS/c20-19(18-15-10-5-2-6-11-15)16(12-7-13-17-19)14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.755 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -4.51408	SlogP: 4.2168	Reactive groups: 0

Topological Properties
Globularity: 0.136314	Sterimol/B1: 2.38413	Sterimol/B2: 3.95455	Sterimol/B3: 4.03141
Sterimol/B4: 8.29433	Sterimol/L: 13.0062

Surface and Volume Properties
Accessible surface: 510.27	Positive charged surface: 312.235	Negative charged surface: 198.035	Volume: 281.875
Hydrophobic surface: 463.226	Hydrophilic surface: 47.044

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