MMsINC Database Search


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MMsINC code: MMs02794507

Type: Neutral
Formula: C₁₂H₁₁ClN₂S

SMILES:

Clc1ccc(cc1)CSc1ncnc(c1)C

InChI:

InChI=1/C12H11ClN2S/c1-9-6-12(15-8-14-9)16-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3529 kcal/mol

Physical Properties
Molecular Weight: 250.753 g/mol	logS: -4.43598	SlogP: 3.99712	Reactive groups: 0

Topological Properties
Globularity: 0.0684218	Sterimol/B1: 2.43501	Sterimol/B2: 3.61419	Sterimol/B3: 3.62549
Sterimol/B4: 5.39618	Sterimol/L: 16.3852

Surface and Volume Properties
Accessible surface: 473.486	Positive charged surface: 254.698	Negative charged surface: 218.788	Volume: 231.875
Hydrophobic surface: 381.116	Hydrophilic surface: 92.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.