MMsINC Database Search


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MMsINC code: MMs00633277

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)Nc1cc2OCOc2cc1

InChI:

InChI=1/C13H10ClN3O2S/c14-8-1-4-12(15-6-8)17-13(20)16-9-2-3-10-11(5-9)19-7-18-10/h1-6H,7H2,(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.481 kcal/mol

Physical Properties
Molecular Weight: 307.761 g/mol	logS: -4.2112	SlogP: 3.2726	Reactive groups: 0

Topological Properties
Globularity: 0.0236147	Sterimol/B1: 2.097	Sterimol/B2: 3.35318	Sterimol/B3: 3.71244
Sterimol/B4: 4.36668	Sterimol/L: 17.2524

Surface and Volume Properties
Accessible surface: 501.503	Positive charged surface: 280.737	Negative charged surface: 220.765	Volume: 253.5
Hydrophobic surface: 351.565	Hydrophilic surface: 149.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.