MMsINC Database Search


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

MMsINC code: MMs01623680

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1cc(ccc1NC(=S)NCC)C

InChI:

InChI=1/C10H13ClN2S/c1-3-12-10(14)13-9-5-4-7(2)6-8(9)11/h4-6H,3H2,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8049 kcal/mol

Physical Properties
Molecular Weight: 228.747 g/mol	logS: -4.18025	SlogP: 2.95472	Reactive groups: 0

Topological Properties
Globularity: 0.0298925	Sterimol/B1: 2.7781	Sterimol/B2: 2.98814	Sterimol/B3: 3.8224
Sterimol/B4: 5.1165	Sterimol/L: 14.438

Surface and Volume Properties
Accessible surface: 447.19	Positive charged surface: 246.356	Negative charged surface: 200.834	Volume: 214.625
Hydrophobic surface: 340.256	Hydrophilic surface: 106.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.