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PUBCHEM-ZINC05138986

MMsINC code: MMs03210996

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

SCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O4S/c23-18(13-27)21-16(11-14-7-3-1-4-8-14)19(24)22-17(20(25)26)12-15-9-5-2-6-10-15/h1-10,16-17,27H,11-13H2,(H,21,23)(H,22,24)(H,25,26)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0469 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -4.83917	SlogP: 0.12104	Reactive groups: 1

Topological Properties
Globularity: 0.134767	Sterimol/B1: 3.34723	Sterimol/B2: 4.74981	Sterimol/B3: 5.23838
Sterimol/B4: 7.91854	Sterimol/L: 14.7744

Surface and Volume Properties
Accessible surface: 635.919	Positive charged surface: 343.791	Negative charged surface: 292.128	Volume: 365.625
Hydrophobic surface: 462.165	Hydrophilic surface: 173.754

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

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:

MMs03210995
PUBCHEM-ZINC05138986