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MMsINC code: MMs01492973

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2ncccn2)c(Oc2ccccc2)cc1

InChI:

InChI=1/C18H14ClN3O2S/c19-13-7-8-16(24-14-5-2-1-3-6-14)15(11-13)22-17(23)12-25-18-20-9-4-10-21-18/h1-11H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9676 kcal/mol

Physical Properties
Molecular Weight: 371.848 g/mol	logS: -6.42431	SlogP: 4.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0328595	Sterimol/B1: 2.24133	Sterimol/B2: 3.3821	Sterimol/B3: 3.49831
Sterimol/B4: 9.78764	Sterimol/L: 18.358

Surface and Volume Properties
Accessible surface: 625.834	Positive charged surface: 349.571	Negative charged surface: 276.263	Volume: 326.5
Hydrophobic surface: 517.128	Hydrophilic surface: 108.706

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.