MMsINC Database Search


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MMsINC code: MMs02633205

Type: Neutral
Formula: C₁₄H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)CNc1ncnc2sc(cc12)C

InChI:

InChI=1/C14H12ClN3S/c1-9-6-12-13(17-8-18-14(12)19-9)16-7-10-2-4-11(15)5-3-10/h2-6,8H,7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7519 kcal/mol

Physical Properties
Molecular Weight: 289.79 g/mol	logS: -5.47597	SlogP: 4.53162	Reactive groups: 0

Topological Properties
Globularity: 0.0775495	Sterimol/B1: 2.10215	Sterimol/B2: 3.61674	Sterimol/B3: 3.62086
Sterimol/B4: 8.50779	Sterimol/L: 15.1885

Surface and Volume Properties
Accessible surface: 514.946	Positive charged surface: 261.68	Negative charged surface: 247.399	Volume: 262.5
Hydrophobic surface: 426.029	Hydrophilic surface: 88.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.