MMsINC Database Search


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

MMsINC code: MMs01107157

Type: Neutral
Formula: C₂₂H₁₇ClN₄O₃S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ccc(cc2C)-c2oc3cccnc3n2)c(OC)cc1

InChI:

InChI=1/C22H17ClN4O3S/c1-12-10-13(21-26-19-18(30-21)4-3-9-24-19)5-7-16(12)25-22(31)27-20(28)15-11-14(23)6-8-17(15)29-2/h3-11H,1-2H3,(H2,25,27,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.839 kcal/mol

Physical Properties
Molecular Weight: 452.922 g/mol	logS: -9.53065	SlogP: 4.98702	Reactive groups: 0

Topological Properties
Globularity: 0.016463	Sterimol/B1: 2.26872	Sterimol/B2: 2.3284	Sterimol/B3: 4.2881
Sterimol/B4: 8.663	Sterimol/L: 22.1527

Surface and Volume Properties
Accessible surface: 712.085	Positive charged surface: 408.238	Negative charged surface: 303.847	Volume: 394.5
Hydrophobic surface: 554.237	Hydrophilic surface: 157.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.