MMsINC Database Search


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MMsINC code: MMs03247814

Type: Neutral
Formula: C₁₀H₁₃ClN₂S

SMILES:

Clc1ccccc1N/C(/S)=N/C(C)C

InChI:

InChI=1/C10H13ClN2S/c1-7(2)12-10(14)13-9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4191 kcal/mol

Physical Properties
Molecular Weight: 228.747 g/mol	logS: -4.11487	SlogP: 3.4461	Reactive groups: 0

Topological Properties
Globularity: 0.124232	Sterimol/B1: 2.48403	Sterimol/B2: 3.0879	Sterimol/B3: 4.64486
Sterimol/B4: 6.16186	Sterimol/L: 11.6986

Surface and Volume Properties
Accessible surface: 440.018	Positive charged surface: 225.221	Negative charged surface: 214.797	Volume: 214.25
Hydrophobic surface: 334.758	Hydrophilic surface: 105.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.