MMsINC Database Search


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

MMsINC code: MMs02139111

Type: Neutral
Formula: C₁₂H₁₂ClN₃OS₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CSC(=S)N(C)C

InChI:

InChI=1/C12H12ClN3OS2/c1-16(2)12(18)19-7-10-14-11(15-17-10)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.508 kcal/mol

Physical Properties
Molecular Weight: 313.833 g/mol	logS: -6.4779	SlogP: 3.7361	Reactive groups: 0

Topological Properties
Globularity: 0.0507265	Sterimol/B1: 3.56127	Sterimol/B2: 3.66272	Sterimol/B3: 3.95911
Sterimol/B4: 4.14898	Sterimol/L: 17.9675

Surface and Volume Properties
Accessible surface: 536.349	Positive charged surface: 279.981	Negative charged surface: 256.367	Volume: 268.125
Hydrophobic surface: 400.922	Hydrophilic surface: 135.427

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.