MMsINC Database Search


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

MMsINC code: MMs02917997

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)N1C(SCC1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H16ClNO3S/c1-11-2-4-13(5-3-11)17-20(15(10-24-17)18(22)23)16(21)12-6-8-14(19)9-7-12/h2-9,15,17H,10H2,1H3,(H,22,23)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.602 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.41842	SlogP: 4.08492	Reactive groups: 0

Topological Properties
Globularity: 0.274652	Sterimol/B1: 2.28639	Sterimol/B2: 3.07586	Sterimol/B3: 5.02263
Sterimol/B4: 8.14142	Sterimol/L: 12.5773

Surface and Volume Properties
Accessible surface: 531.82	Positive charged surface: 280.636	Negative charged surface: 251.185	Volume: 313.375
Hydrophobic surface: 394.749	Hydrophilic surface: 137.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.