MMsINC Database Search


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

MMsINC code: MMs02515199

Type: Neutral
Formula: C₁₀H₈Cl₂N₆O₃S₃

SMILES:

Clc1cc(NC(=O)NC(=S)Nc2sc(S(=O)(=O)N)nn2)ccc1Cl

InChI:

InChI=1/C10H8Cl2N6O3S3/c11-5-2-1-4(3-6(5)12)14-7(19)15-8(22)16-9-17-18-10(23-9)24(13,20)21/h1-3H,(H2,13,20,21)(H3,14,15,16,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0273 kcal/mol

Physical Properties
Molecular Weight: 427.317 g/mol	logS: -6.95068	SlogP: 2.0108	Reactive groups: 0

Topological Properties
Globularity: 0.0110201	Sterimol/B1: 2.12647	Sterimol/B2: 3.30293	Sterimol/B3: 3.93044
Sterimol/B4: 4.91084	Sterimol/L: 19.4814

Surface and Volume Properties
Accessible surface: 592.215	Positive charged surface: 216.009	Negative charged surface: 376.206	Volume: 304.375
Hydrophobic surface: 276.289	Hydrophilic surface: 315.926

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02515200
NCID-ZINC06003994