MMsINC Database Search


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

MMsINC code: MMs02124605

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃S

SMILES:

Clc1cc(Cl)ccc1S(=O)(=O)N1c2c(NC(=O)C1CCC)cccc2

InChI:

InChI=1/C17H16Cl2N2O3S/c1-2-5-15-17(22)20-13-6-3-4-7-14(13)21(15)25(23,24)16-9-8-11(18)10-12(16)19/h3-4,6-10,15H,2,5H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6217 kcal/mol

Physical Properties
Molecular Weight: 399.298 g/mol	logS: -5.98601	SlogP: 4.3095	Reactive groups: 0

Topological Properties
Globularity: 0.250903	Sterimol/B1: 2.15738	Sterimol/B2: 3.73065	Sterimol/B3: 5.58553
Sterimol/B4: 9.23996	Sterimol/L: 14.4114

Surface and Volume Properties
Accessible surface: 561.313	Positive charged surface: 264.132	Negative charged surface: 297.182	Volume: 328.5
Hydrophobic surface: 441.017	Hydrophilic surface: 120.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.