MMsINC Database Search


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MMsINC code: MMs00335106

Type: Neutral
Formula: C₁₇H₁₀ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)c2sccc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C17H10ClN3O2S/c18-12-6-5-10(20-16(22)14-4-2-8-24-14)9-11(12)17-21-15-13(23-17)3-1-7-19-15/h1-9H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9445 kcal/mol

Physical Properties
Molecular Weight: 355.805 g/mol	logS: -7.66298	SlogP: 4.857	Reactive groups: 0

Topological Properties
Globularity: 0.00948964	Sterimol/B1: 2.75973	Sterimol/B2: 2.93879	Sterimol/B3: 3.54587
Sterimol/B4: 7.78867	Sterimol/L: 17.7403

Surface and Volume Properties
Accessible surface: 570.732	Positive charged surface: 272.506	Negative charged surface: 298.225	Volume: 300.25
Hydrophobic surface: 475.121	Hydrophilic surface: 95.611

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.