MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IBS-ZINC02149180

MMsINC code: MMs01795574

Type: Ionized
Formula: C₂₀H₂₁N₂O₄S-

SMILES:

S(CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C20H22N2O4S/c1-27-13-17(20(25)26)21-18(23)12-16(14-8-4-2-5-9-14)22-19(24)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -4.60157	SlogP: 1.241	Reactive groups: 0

Topological Properties
Globularity: 0.123052	Sterimol/B1: 3.92425	Sterimol/B2: 4.08135	Sterimol/B3: 4.92263
Sterimol/B4: 8.48094	Sterimol/L: 15.2647

Surface and Volume Properties
Accessible surface: 668.393	Positive charged surface: 348.292	Negative charged surface: 320.1	Volume: 367.5
Hydrophobic surface: 503.48	Hydrophilic surface: 164.913

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

search links for this molecule:

Parent related molecule:

MMs01795573
IBS-ZINC02149180