MMsINC Database Search


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MMsINC code: MMs01149511

Type: Neutral
Formula: C₂₃H₃₁NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)C(CC)c1ccccc1)(=O)(=O)CC

InChI:

InChI=1/C23H31NO4S/c1-5-18(4)24(23(25)22(6-2)20-11-9-8-10-12-20)17-19-13-15-21(16-14-19)28-29(26,27)7-3/h8-16,18,22H,5-7,17H2,1-4H3/t18-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.553 kcal/mol

Physical Properties
Molecular Weight: 417.57 g/mol	logS: -5.42825	SlogP: 5.0024	Reactive groups: 1

Topological Properties
Globularity: 0.183672	Sterimol/B1: 2.51944	Sterimol/B2: 4.7897	Sterimol/B3: 7.50048
Sterimol/B4: 7.80839	Sterimol/L: 16.7676

Surface and Volume Properties
Accessible surface: 658.934	Positive charged surface: 396.495	Negative charged surface: 262.439	Volume: 410.25
Hydrophobic surface: 504.989	Hydrophilic surface: 153.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.