MMsINC Database Search


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

MMsINC code: MMs03488028

Type: Neutral
Formula: C₈H₈ClN₃O₄S₃

SMILES:

Clc1cc2NC(=S)N(S(=O)(=O)c2cc1S(ON)=O)C

InChI:

InChI=1/C8H8ClN3O4S3/c1-12-8(17)11-5-2-4(9)6(18(13)16-10)3-7(5)19(12,14)15/h2-3H,10H2,1H3,(H,11,17)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2127 kcal/mol

Physical Properties
Molecular Weight: 341.82 g/mol	logS: -4.30523	SlogP: 0.5838	Reactive groups: 0

Topological Properties
Globularity: 0.0300029	Sterimol/B1: 2.88088	Sterimol/B2: 3.01873	Sterimol/B3: 3.62143
Sterimol/B4: 5.24198	Sterimol/L: 14.6957

Surface and Volume Properties
Accessible surface: 469.469	Positive charged surface: 217.31	Negative charged surface: 252.159	Volume: 239.25
Hydrophobic surface: 197.599	Hydrophilic surface: 271.87

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.