MMsINC Database Search


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

MMsINC code: MMs01052008

Type: Neutral
Formula: C₁₇H₁₇ClN₂OS

SMILES:

Clc1cc(NC(=O)N2CC(Sc3c2cccc3)C)c(cc1)C

InChI:

InChI=1/C17H17ClN2OS/c1-11-7-8-13(18)9-14(11)19-17(21)20-10-12(2)22-16-6-4-3-5-15(16)20/h3-9,12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.658 kcal/mol

Physical Properties
Molecular Weight: 332.855 g/mol	logS: -5.53827	SlogP: 5.18112	Reactive groups: 0

Topological Properties
Globularity: 0.0545274	Sterimol/B1: 2.55399	Sterimol/B2: 3.73724	Sterimol/B3: 4.63731
Sterimol/B4: 7.42156	Sterimol/L: 14.5469

Surface and Volume Properties
Accessible surface: 553.606	Positive charged surface: 285.149	Negative charged surface: 268.457	Volume: 304.25
Hydrophobic surface: 480.991	Hydrophilic surface: 72.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.