MMsINC Database Search


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MMsINC code: MMs00608857

Type: Neutral
Formula: C₁₃H₁₇ClN₂S

SMILES:

Clc1cc(NC(=S)NC2CCCCC2)ccc1

InChI:

InChI=1/C13H17ClN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9706 kcal/mol

Physical Properties
Molecular Weight: 268.812 g/mol	logS: -4.85026	SlogP: 3.9591	Reactive groups: 0

Topological Properties
Globularity: 0.0814958	Sterimol/B1: 2.53801	Sterimol/B2: 3.53388	Sterimol/B3: 4.22407
Sterimol/B4: 5.2363	Sterimol/L: 15.5724

Surface and Volume Properties
Accessible surface: 487.971	Positive charged surface: 287.175	Negative charged surface: 200.796	Volume: 254.125
Hydrophobic surface: 409.851	Hydrophilic surface: 78.12

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.