MMsINC Database Search


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MMsINC code: MMs01472899

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₂S₂

SMILES:

Clc1ccc(nc1)NC(=O)CSc1sc(nn1)Nc1ccccc1OC

InChI:

InChI=1/C16H14ClN5O2S2/c1-24-12-5-3-2-4-11(12)19-15-21-22-16(26-15)25-9-14(23)20-13-7-6-10(17)8-18-13/h2-8H,9H2,1H3,(H,19,21)(H,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1239 kcal/mol

Physical Properties
Molecular Weight: 407.906 g/mol	logS: -6.40077	SlogP: 4.0695	Reactive groups: 0

Topological Properties
Globularity: 0.00277139	Sterimol/B1: 2.38459	Sterimol/B2: 2.57099	Sterimol/B3: 3.31541
Sterimol/B4: 6.15494	Sterimol/L: 22.7361

Surface and Volume Properties
Accessible surface: 665.418	Positive charged surface: 363.106	Negative charged surface: 302.311	Volume: 340.5
Hydrophobic surface: 500.258	Hydrophilic surface: 165.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.