MMsINC Database Search


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

MMsINC code: MMs02159907

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S₂

SMILES:

Clc1ccc(cc1)-c1c(C#N)c(sc1C(O)=O)SC(CC)C

InChI:

InChI=1/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1739 kcal/mol

Physical Properties
Molecular Weight: 351.878 g/mol	logS: -6.8614	SlogP: 5.52898	Reactive groups: 0

Topological Properties
Globularity: 0.0656769	Sterimol/B1: 2.48041	Sterimol/B2: 3.66356	Sterimol/B3: 4.40072
Sterimol/B4: 6.99256	Sterimol/L: 16.9476

Surface and Volume Properties
Accessible surface: 557.421	Positive charged surface: 276.011	Negative charged surface: 281.41	Volume: 307.25
Hydrophobic surface: 359.164	Hydrophilic surface: 198.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02159908
MAYBRIDGE-ZINC03045719