MMsINC Database Search


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

MMsINC code: MMs00189420

Type: Neutral
Formula: C₁₉H₁₄ClNS₂

SMILES:

Clc1ccc(cc1)C1Sc2c(N=C(C1)c1sccc1)cccc2

InChI:

InChI=1/C19H14ClNS2/c20-14-9-7-13(8-10-14)19-12-16(17-6-3-11-22-17)21-15-4-1-2-5-18(15)23-19/h1-11,19H,12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0967 kcal/mol

Physical Properties
Molecular Weight: 355.913 g/mol	logS: -6.96944	SlogP: 6.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0816451	Sterimol/B1: 3.52251	Sterimol/B2: 3.56708	Sterimol/B3: 3.67776
Sterimol/B4: 10.2247	Sterimol/L: 15.3883

Surface and Volume Properties
Accessible surface: 573.085	Positive charged surface: 239.84	Negative charged surface: 333.245	Volume: 320.375
Hydrophobic surface: 543.834	Hydrophilic surface: 29.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.