MMsINC Database Search


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

MMsINC code: MMs03804056

Type: Ionized
Formula: C₁₉H₁₈ClN₂O₄S-

SMILES:

Clc1c(cc(OCC(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1C)C

InChI:

InChI=1/C19H19ClN2O4S/c1-10-7-13(8-11(2)17(10)20)26-9-16(23)22-19(27)21-15-6-4-5-14(12(15)3)18(24)25/h4-8H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9781 kcal/mol

Physical Properties
Molecular Weight: 405.882 g/mol	logS: -6.34073	SlogP: 2.52076	Reactive groups: 0

Topological Properties
Globularity: 0.0324862	Sterimol/B1: 3.08123	Sterimol/B2: 4.29092	Sterimol/B3: 4.37185
Sterimol/B4: 6.31362	Sterimol/L: 20.4493

Surface and Volume Properties
Accessible surface: 679.098	Positive charged surface: 329.976	Negative charged surface: 349.121	Volume: 364.625
Hydrophobic surface: 473.995	Hydrophilic surface: 205.103

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

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:

MMs03804055
PUBCHEM-ZINC06571494