MMsINC Database Search


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

MMsINC code: MMs01599212

Type: Neutral
Formula: C₁₅H₁₈ClNO₄S

SMILES:

Clc1ccc(cc1)C(=O)NC(CCSC)C(OCC(=O)C)=O

InChI:

InChI=1/C15H18ClNO4S/c1-10(18)9-21-15(20)13(7-8-22-2)17-14(19)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4654 kcal/mol

Physical Properties
Molecular Weight: 343.831 g/mol	logS: -4.20583	SlogP: 2.3237	Reactive groups: 1

Topological Properties
Globularity: 0.0464914	Sterimol/B1: 3.18473	Sterimol/B2: 3.34737	Sterimol/B3: 4.39425
Sterimol/B4: 8.26007	Sterimol/L: 17.7909

Surface and Volume Properties
Accessible surface: 606.106	Positive charged surface: 312.827	Negative charged surface: 293.279	Volume: 306.5
Hydrophobic surface: 467.465	Hydrophilic surface: 138.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.