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NCID-ZINC01710842

MMsINC code: MMs02338034

Type: Ionized
Formula: C₂₃H₂₈NO₃S+

SMILES:

s1cc(c2c1cccc2)C(O)(C(OCC[NH+](CC)CC)=O)c1cc(ccc1)C

InChI:

InChI=1/C23H27NO3S/c1-4-24(5-2)13-14-27-22(25)23(26,18-10-8-9-17(3)15-18)20-16-28-21-12-7-6-11-19(20)21/h6-12,15-16,26H,4-5,13-14H2,1-3H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.547 g/mol	logS: -5.83424	SlogP: 3.22502	Reactive groups: 0

Topological Properties
Globularity: 0.269218	Sterimol/B1: 3.137	Sterimol/B2: 3.3059	Sterimol/B3: 6.26243
Sterimol/B4: 7.52729	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 631.101	Positive charged surface: 402.002	Negative charged surface: 226.59	Volume: 403.875
Hydrophobic surface: 539.443	Hydrophilic surface: 91.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02338033
NCID-ZINC01710842