MMsINC Database Search


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

MMsINC code: MMs02633965

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)C1SCCC1

InChI:

InChI=1/C12H13ClN2O2S/c13-9-4-1-3-8(7-9)11(16)14-15-12(17)10-5-2-6-18-10/h1,3-4,7,10H,2,5-6H2,(H,14,16)(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7459 kcal/mol

Physical Properties
Molecular Weight: 284.767 g/mol	logS: -4.09405	SlogP: 1.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0270361	Sterimol/B1: 3.2913	Sterimol/B2: 3.36716	Sterimol/B3: 3.53511
Sterimol/B4: 5.96232	Sterimol/L: 15.6618

Surface and Volume Properties
Accessible surface: 500.212	Positive charged surface: 252.243	Negative charged surface: 247.969	Volume: 246.875
Hydrophobic surface: 367.946	Hydrophilic surface: 132.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.