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ASINEX-ZINC04959446

MMsINC code: MMs00413583

Type: Ionized
Formula: C₂₂H₂₀NO₃S-

SMILES:

S1CC(Oc2cc(ccc2)C2Nc3c(cc(cc3)C(=O)[O-])C3C2CC=C3)C1

InChI:

InChI=1/C22H21NO3S/c24-22(25)14-7-8-20-19(10-14)17-5-2-6-18(17)21(23-20)13-3-1-4-15(9-13)26-16-11-27-12-16/h1-5,7-10,16-18,21,23H,6,11-12H2,(H,24,25)/p-1/t17-,18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5416 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.04153	SlogP: 3.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0901784	Sterimol/B1: 2.20533	Sterimol/B2: 2.56325	Sterimol/B3: 5.19537
Sterimol/B4: 7.77601	Sterimol/L: 18.8949

Surface and Volume Properties
Accessible surface: 625.697	Positive charged surface: 267.155	Negative charged surface: 269.84	Volume: 357.25
Hydrophobic surface: 395.127	Hydrophilic surface: 230.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00413582
ASINEX-ZINC04959446