MMsINC Database Search


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

MMsINC code: MMs00666177

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₃S-

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1ccc(cc1)C(C)C)C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O3S/c1-10(2)11-3-5-12(6-4-11)16(22)21-18(25)20-15-9-13(17(23)24)7-8-14(15)19/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9686 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -7.28686	SlogP: 2.9537	Reactive groups: 0

Topological Properties
Globularity: 0.0413522	Sterimol/B1: 3.20469	Sterimol/B2: 4.50039	Sterimol/B3: 4.54512
Sterimol/B4: 5.34371	Sterimol/L: 19.1207

Surface and Volume Properties
Accessible surface: 632.884	Positive charged surface: 286.127	Negative charged surface: 346.758	Volume: 337.625
Hydrophobic surface: 397.06	Hydrophilic surface: 235.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00666176
CHEMBRIDGE-ZINC01127546