MMsINC Database Search


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

MMsINC code: MMs02544474

Type: Ionized
Formula: C₁₇H₁₇ClNO₄S-

SMILES:

Clc1ccc(cc1)-c1sc(C(=O)[O-])c(NC(OC(C)(C)C)=O)c1C

InChI:

InChI=1/C17H18ClNO4S/c1-9-12(19-16(22)23-17(2,3)4)14(15(20)21)24-13(9)10-5-7-11(18)8-6-10/h5-8H,1-4H3,(H,19,22)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2491 kcal/mol

Physical Properties
Molecular Weight: 366.845 g/mol	logS: -5.97188	SlogP: 4.08742	Reactive groups: 0

Topological Properties
Globularity: 0.0656091	Sterimol/B1: 2.41436	Sterimol/B2: 3.53788	Sterimol/B3: 3.75439
Sterimol/B4: 7.90117	Sterimol/L: 18.0967

Surface and Volume Properties
Accessible surface: 599.608	Positive charged surface: 306.307	Negative charged surface: 293.301	Volume: 322.125
Hydrophobic surface: 452.452	Hydrophilic surface: 147.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02544473
OAKWOOD-ZINC02528645