MMsINC Database Search


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MMsINC code: MMs02682811

Type: Neutral
Formula: C₁₃H₁₀ClN₃OS

SMILES:

Clc1ccc(nc1)N1C(SCC1=O)c1ccncc1

InChI:

InChI=1/C13H10ClN3OS/c14-10-1-2-11(16-7-10)17-12(18)8-19-13(17)9-3-5-15-6-4-9/h1-7,13H,8H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4221 kcal/mol

Physical Properties
Molecular Weight: 291.762 g/mol	logS: -2.7996	SlogP: 3.0041	Reactive groups: 0

Topological Properties
Globularity: 0.210281	Sterimol/B1: 2.45486	Sterimol/B2: 3.18372	Sterimol/B3: 4.904
Sterimol/B4: 7.82158	Sterimol/L: 11.5892

Surface and Volume Properties
Accessible surface: 459.254	Positive charged surface: 269.169	Negative charged surface: 190.086	Volume: 246.375
Hydrophobic surface: 358.937	Hydrophilic surface: 100.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.