MMsINC Database Search


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MMsINC code: MMs00904494

Type: Neutral
Formula: C₂₇H₃₁NO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)CC(OCC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H31NO4S/c1-5-32-26(29)19-21-11-15-24(16-12-21)28(20-22-9-7-6-8-10-22)33(30,31)25-17-13-23(14-18-25)27(2,3)4/h6-18H,5,19-20H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.078 kcal/mol

Physical Properties
Molecular Weight: 465.614 g/mol	logS: -7.68019	SlogP: 5.75157	Reactive groups: 1

Topological Properties
Globularity: 0.0605797	Sterimol/B1: 2.3885	Sterimol/B2: 3.34735	Sterimol/B3: 4.73583
Sterimol/B4: 11.9855	Sterimol/L: 20.1273

Surface and Volume Properties
Accessible surface: 785.223	Positive charged surface: 498.056	Negative charged surface: 287.167	Volume: 459.375
Hydrophobic surface: 633.197	Hydrophilic surface: 152.026

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.