MMsINC Database Search


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MMsINC code: MMs03675924

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)CCNC(=S)NC

InChI:

InChI=1/C10H13ClN2S/c1-12-10(14)13-7-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6902 kcal/mol

Physical Properties
Molecular Weight: 228.747 g/mol	logS: -3.38463	SlogP: 1.97637	Reactive groups: 1

Topological Properties
Globularity: 0.0687575	Sterimol/B1: 3.6185	Sterimol/B2: 3.62191	Sterimol/B3: 3.69672
Sterimol/B4: 3.78372	Sterimol/L: 15.8271

Surface and Volume Properties
Accessible surface: 452.785	Positive charged surface: 257.814	Negative charged surface: 194.971	Volume: 214.625
Hydrophobic surface: 347.721	Hydrophilic surface: 105.064

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

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Ions/Tautomers related molecules: no related molecules available.