MMsINC Database Search


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

MMsINC code: MMs01683451

Type: Neutral
Formula: C₁₄H₁₈ClN₃S₂

SMILES:

Clc1cc(\N=C/2\SCC(N\2C(=S)NCC)CC)ccc1

InChI:

InChI=1/C14H18ClN3S2/c1-3-12-9-20-14(18(12)13(19)16-4-2)17-11-7-5-6-10(15)8-11/h5-8,12H,3-4,9H2,1-2H3,(H,16,19)/b17-14-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6184 kcal/mol

Physical Properties
Molecular Weight: 327.904 g/mol	logS: -5.8264	SlogP: 4.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0694332	Sterimol/B1: 2.3982	Sterimol/B2: 2.60196	Sterimol/B3: 4.73528
Sterimol/B4: 7.55921	Sterimol/L: 15.0059

Surface and Volume Properties
Accessible surface: 548.581	Positive charged surface: 298.934	Negative charged surface: 249.647	Volume: 299.875
Hydrophobic surface: 419.757	Hydrophilic surface: 128.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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.