MMsINC Database Search


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MMsINC code: MMs01619647

Type: Neutral
Formula: C₁₂H₁₃ClN₂S

SMILES:

Clc1ccc(\N=C\2/SC=C(N/2CC)C)cc1

InChI:

InChI=1/C12H13ClN2S/c1-3-15-9(2)8-16-12(15)14-11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9009 kcal/mol

Physical Properties
Molecular Weight: 252.769 g/mol	logS: -3.5837	SlogP: 4.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0810841	Sterimol/B1: 2.06176	Sterimol/B2: 2.47965	Sterimol/B3: 4.13733
Sterimol/B4: 6.52732	Sterimol/L: 14.2225

Surface and Volume Properties
Accessible surface: 458.733	Positive charged surface: 229.925	Negative charged surface: 228.809	Volume: 237.375
Hydrophobic surface: 386.925	Hydrophilic surface: 71.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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.