MMsINC Database Search


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MMsINC code: MMs02992908

Type: Neutral
Formula: C₂₃H₂₈NO₆PS

SMILES:

S(=O)(=O)(NC1(P(OC(C)C)(OC(C)C)=O)C=CC(=O)c2c1cccc2)c1ccc(cc
1)C

InChI:

InChI=1/C23H28NO6PS/c1-16(2)29-31(26,30-17(3)4)23(15-14-22(25)20-8-6-7-9-21(20)23)24-32(27,28)19-12-10-18(5)11-13-19/h6-17,24H,1-5H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.505 kcal/mol

Physical Properties
Molecular Weight: 477.518 g/mol	logS: -5.80989	SlogP: 4.16322	Reactive groups: 1

Topological Properties
Globularity: 0.27777	Sterimol/B1: 2.81156	Sterimol/B2: 6.40445	Sterimol/B3: 6.89331
Sterimol/B4: 7.20807	Sterimol/L: 15.839

Surface and Volume Properties
Accessible surface: 674.992	Positive charged surface: 391.547	Negative charged surface: 283.445	Volume: 430.75
Hydrophobic surface: 498.586	Hydrophilic surface: 176.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.