MMsINC Database Search


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

MMsINC code: MMs02780844

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C17H15ClN2O4S/c1-10-13(16(22)23)3-2-4-14(10)19-17(25)20-15(21)9-24-12-7-5-11(18)6-8-12/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5017 kcal/mol

Physical Properties
Molecular Weight: 377.828 g/mol	logS: -6.01979	SlogP: 1.90392	Reactive groups: 0

Topological Properties
Globularity: 0.0285147	Sterimol/B1: 2.2673	Sterimol/B2: 2.99326	Sterimol/B3: 4.32678
Sterimol/B4: 7.13016	Sterimol/L: 20.3839

Surface and Volume Properties
Accessible surface: 623.158	Positive charged surface: 271.021	Negative charged surface: 352.137	Volume: 329.125
Hydrophobic surface: 421.997	Hydrophilic surface: 201.161

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:

MMs02780843
PUBCHEM-ZINC01159559