MMsINC Database Search


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

MMsINC code: MMs01770382

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₄S₂

SMILES:

Clc1cc(Cl)ccc1-c1nnc(S)n1\N=C\c1sc(cc1)C

InChI:

InChI=1/C14H10Cl2N4S2/c1-8-2-4-10(22-8)7-17-20-13(18-19-14(20)21)11-5-3-9(15)6-12(11)16/h2-7H,1H3,(H,19,21)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0082 kcal/mol

Physical Properties
Molecular Weight: 369.3 g/mol	logS: -7.77855	SlogP: 4.79272	Reactive groups: 0

Topological Properties
Globularity: 0.108963	Sterimol/B1: 2.67739	Sterimol/B2: 4.65923	Sterimol/B3: 5.36793
Sterimol/B4: 7.82832	Sterimol/L: 14.1372

Surface and Volume Properties
Accessible surface: 581.158	Positive charged surface: 214.926	Negative charged surface: 366.232	Volume: 304.625
Hydrophobic surface: 469.781	Hydrophilic surface: 111.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.