MMsINC Database Search


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

MMsINC code: MMs01938089

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2[nH]c3cc(Cl)cnc3n2)cc1

InChI:

InChI=1/C15H12Cl2N4OS/c1-8-4-9(16)2-3-11(8)19-13(22)7-23-15-20-12-5-10(17)6-18-14(12)21-15/h2-6H,7H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.508 kcal/mol

Physical Properties
Molecular Weight: 367.26 g/mol	logS: -7.03212	SlogP: 4.30392	Reactive groups: 0

Topological Properties
Globularity: 0.00935359	Sterimol/B1: 2.03477	Sterimol/B2: 2.27009	Sterimol/B3: 2.92822
Sterimol/B4: 6.59045	Sterimol/L: 20.8431

Surface and Volume Properties
Accessible surface: 587.879	Positive charged surface: 280.165	Negative charged surface: 307.714	Volume: 304.75
Hydrophobic surface: 443.762	Hydrophilic surface: 144.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.