MMsINC Database Search


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

MMsINC code: MMs03891850

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1cc(C(O)=O)c(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C18H17ClN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-15-8-5-12(19)10-14(15)17(23)24/h3-8,10H,2,9H2,1H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.779 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.10141	SlogP: 3.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0173914	Sterimol/B1: 2.51518	Sterimol/B2: 3.33835	Sterimol/B3: 3.77241
Sterimol/B4: 6.60206	Sterimol/L: 21.5412

Surface and Volume Properties
Accessible surface: 646.085	Positive charged surface: 342.637	Negative charged surface: 303.447	Volume: 341.125
Hydrophobic surface: 436.345	Hydrophilic surface: 209.74

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03891851
PUBCHEM-ZINC06891091