MMsINC Database Search


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MMsINC code: MMs02149883

Type: Neutral
Formula: C₁₆H₁₂ClN₃OS₂

SMILES:

Clc1ccc(NC(=O)CSc2nc(ccn2)-c2sccc2)cc1

InChI:

InChI=1/C16H12ClN3OS2/c17-11-3-5-12(6-4-11)19-15(21)10-23-16-18-8-7-13(20-16)14-2-1-9-22-14/h1-9H,10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4658 kcal/mol

Physical Properties
Molecular Weight: 361.877 g/mol	logS: -6.65933	SlogP: 4.5893	Reactive groups: 0

Topological Properties
Globularity: 0.00826313	Sterimol/B1: 2.45591	Sterimol/B2: 2.51381	Sterimol/B3: 2.94081
Sterimol/B4: 6.86638	Sterimol/L: 21.1764

Surface and Volume Properties
Accessible surface: 596.149	Positive charged surface: 279.826	Negative charged surface: 316.323	Volume: 310.875
Hydrophobic surface: 491.614	Hydrophilic surface: 104.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.