MMsINC Database Search


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

MMsINC code: MMs01674116

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)CSc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C18H18Cl2N2O2S/c1-11(16-8-3-13(19)9-17(16)20)21-18(24)10-25-15-6-4-14(5-7-15)22-12(2)23/h3-9,11H,10H2,1-2H3,(H,21,24)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7531 kcal/mol

Physical Properties
Molecular Weight: 397.326 g/mol	logS: -6.35199	SlogP: 5.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0213461	Sterimol/B1: 2.31844	Sterimol/B2: 2.44747	Sterimol/B3: 4.64521
Sterimol/B4: 7.19554	Sterimol/L: 20.793

Surface and Volume Properties
Accessible surface: 656.058	Positive charged surface: 303.945	Negative charged surface: 352.114	Volume: 349.75
Hydrophobic surface: 515.492	Hydrophilic surface: 140.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.