MMsINC Database Search


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MMsINC code: MMs02149881

Type: Neutral
Formula: C₁₆H₁₂ClN₃OS₂

SMILES:

Clc1cc(NC(=O)CSc2nc(ccn2)-c2sccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4482 kcal/mol

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

Topological Properties
Globularity: 0.00934408	Sterimol/B1: 2.10227	Sterimol/B2: 2.64704	Sterimol/B3: 3.8199
Sterimol/B4: 6.65758	Sterimol/L: 20.7893

Surface and Volume Properties
Accessible surface: 600.291	Positive charged surface: 283.604	Negative charged surface: 316.686	Volume: 312.5
Hydrophobic surface: 493.381	Hydrophilic surface: 106.91

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.