MMsINC Database Search


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

MMsINC code: MMs00054244

Type: Neutral
Formula: C₉H₁₁Cl₂N₂O₃PS

SMILES:

Clc1c(NC(=S)NC(P(O)(O)=O)C)cccc1Cl

InChI:

InChI=1/C9H11Cl2N2O3PS/c1-5(17(14,15)16)12-9(18)13-7-4-2-3-6(10)8(7)11/h2-5H,1H3,(H2,12,13,18)(H2,14,15,16)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1251 kcal/mol

Physical Properties
Molecular Weight: 329.144 g/mol	logS: -3.65183	SlogP: 1.7333	Reactive groups: 0

Topological Properties
Globularity: 0.113351	Sterimol/B1: 2.43119	Sterimol/B2: 3.1667	Sterimol/B3: 4.42205
Sterimol/B4: 5.64202	Sterimol/L: 13.8838

Surface and Volume Properties
Accessible surface: 493.739	Positive charged surface: 206.713	Negative charged surface: 287.026	Volume: 251.375
Hydrophobic surface: 285.511	Hydrophilic surface: 208.228

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.