MMsINC Database Search


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

MMsINC code: MMs00912868

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)CN1c2cc(ccc2SCC1=O)C(=O)NC(CC)C

InChI:

InChI=1/C20H21ClN2O2S/c1-3-13(2)22-20(25)15-7-8-18-17(10-15)23(19(24)12-26-18)11-14-5-4-6-16(21)9-14/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8445 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -6.15573	SlogP: 4.7736	Reactive groups: 0

Topological Properties
Globularity: 0.110241	Sterimol/B1: 2.92175	Sterimol/B2: 4.63054	Sterimol/B3: 5.30421
Sterimol/B4: 7.15538	Sterimol/L: 15.3519

Surface and Volume Properties
Accessible surface: 633.311	Positive charged surface: 339.575	Negative charged surface: 293.735	Volume: 359.375
Hydrophobic surface: 485.097	Hydrophilic surface: 148.214

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.