MMsINC Database Search


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MMsINC code: MMs02344927

Type: Neutral
Formula: C₁₅H₂₄NO₄PS

SMILES:

S=P(OCC)(OCC)N(C(Oc1cc(ccc1)C(C)C)=O)C

InChI:

InChI=1/C15H24NO4PS/c1-6-18-21(22,19-7-2)16(5)15(17)20-14-10-8-9-13(11-14)12(3)4/h8-12H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1601 kcal/mol

Physical Properties
Molecular Weight: 345.4 g/mol	logS: -5.01109	SlogP: 4.5381	Reactive groups: 0

Topological Properties
Globularity: 0.213897	Sterimol/B1: 2.08958	Sterimol/B2: 2.40233	Sterimol/B3: 6.59672
Sterimol/B4: 9.12644	Sterimol/L: 14.9099

Surface and Volume Properties
Accessible surface: 614.704	Positive charged surface: 411.798	Negative charged surface: 202.906	Volume: 327.75
Hydrophobic surface: 455.016	Hydrophilic surface: 159.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.