MMsINC Database Search


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MMsINC code: MMs00801127

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2cc3nc(oc3cc2)-c2cccnc2)cc1

InChI:

InChI=1/C20H14ClN3O2S/c21-14-3-6-16(7-4-14)27-12-19(25)23-15-5-8-18-17(10-15)24-20(26-18)13-2-1-9-22-11-13/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5396 kcal/mol

Physical Properties
Molecular Weight: 395.87 g/mol	logS: -7.19453	SlogP: 5.274	Reactive groups: 0

Topological Properties
Globularity: 0.00719048	Sterimol/B1: 2.74563	Sterimol/B2: 2.75458	Sterimol/B3: 3.82889
Sterimol/B4: 5.97419	Sterimol/L: 22.7488

Surface and Volume Properties
Accessible surface: 653.326	Positive charged surface: 352.401	Negative charged surface: 300.925	Volume: 349.25
Hydrophobic surface: 521.338	Hydrophilic surface: 131.988

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.