MMsINC Database Search


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

MMsINC code: MMs00301863

Type: Neutral
Formula: C₁₇H₁₂ClNO₄S

SMILES:

Clc1ccccc1N1C(=O)C(Sc2ccccc2C(O)=O)CC1=O

InChI:

InChI=1/C17H12ClNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.537 kcal/mol

Physical Properties
Molecular Weight: 361.805 g/mol	logS: -5.41848	SlogP: 3.4624	Reactive groups: 0

Topological Properties
Globularity: 0.163652	Sterimol/B1: 2.41834	Sterimol/B2: 2.96186	Sterimol/B3: 5.31864
Sterimol/B4: 7.17261	Sterimol/L: 14.542

Surface and Volume Properties
Accessible surface: 546.814	Positive charged surface: 264.042	Negative charged surface: 282.771	Volume: 301.25
Hydrophobic surface: 389.498	Hydrophilic surface: 157.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00301864
ASINEX-ZINC04070125