MMsINC Database Search


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

MMsINC code: MMs02106392

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)-c1n2c(CSC2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C16H14ClNO4S/c1-21-15(19)12-11-7-23-8-18(11)14(13(12)16(20)22-2)9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6898 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -4.58774	SlogP: 4.1188	Reactive groups: 0

Topological Properties
Globularity: 0.062233	Sterimol/B1: 2.99185	Sterimol/B2: 3.76014	Sterimol/B3: 5.32386
Sterimol/B4: 7.12688	Sterimol/L: 15.6152

Surface and Volume Properties
Accessible surface: 572.3	Positive charged surface: 314.66	Negative charged surface: 257.64	Volume: 305.625
Hydrophobic surface: 427.271	Hydrophilic surface: 145.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.