MMsINC Database Search


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MMsINC code: MMs02142087

Type: Neutral
Formula: C₁₆H₁₂ClN₃S

SMILES:

Clc1cc2-c3nc(ncc3C(Sc2cc1)C)-n1cccc1

InChI:

InChI=1/C16H12ClN3S/c1-10-13-9-18-16(20-6-2-3-7-20)19-15(13)12-8-11(17)4-5-14(12)21-10/h2-10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0394 kcal/mol

Physical Properties
Molecular Weight: 313.812 g/mol	logS: -5.65105	SlogP: 4.8499	Reactive groups: 0

Topological Properties
Globularity: 0.0428144	Sterimol/B1: 2.10404	Sterimol/B2: 2.56447	Sterimol/B3: 4.62362
Sterimol/B4: 8.90624	Sterimol/L: 14.1851

Surface and Volume Properties
Accessible surface: 512.479	Positive charged surface: 244.149	Negative charged surface: 265.989	Volume: 282.375
Hydrophobic surface: 388.094	Hydrophilic surface: 124.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.