MMsINC Database Search


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MMsINC code: MMs01656857

Type: Neutral
Formula: C₁₉H₁₃ClN₄O₂S

SMILES:

Clc1ncccc1NC(=O)CN1C=Nc2sc(cc2C1=O)-c1ccccc1

InChI:

InChI=1/C19H13ClN4O2S/c20-17-14(7-4-8-21-17)23-16(25)10-24-11-22-18-13(19(24)26)9-15(27-18)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5234 kcal/mol

Physical Properties
Molecular Weight: 396.858 g/mol	logS: -6.12577	SlogP: 4.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0477985	Sterimol/B1: 3.38783	Sterimol/B2: 3.59688	Sterimol/B3: 4.00959
Sterimol/B4: 5.89685	Sterimol/L: 19.0855

Surface and Volume Properties
Accessible surface: 629.813	Positive charged surface: 305.407	Negative charged surface: 324.406	Volume: 340.75
Hydrophobic surface: 500.754	Hydrophilic surface: 129.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.