MMsINC Database Search


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MMsINC code: MMs02118773

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2snnc2-c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H10ClN3O2S/c16-10-6-7-12(20)11(8-10)17-15(21)14-13(18-19-22-14)9-4-2-1-3-5-9/h1-8,20H,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.424 kcal/mol

Physical Properties
Molecular Weight: 331.783 g/mol	logS: -4.96958	SlogP: 3.8164	Reactive groups: 0

Topological Properties
Globularity: 0.0566631	Sterimol/B1: 2.95124	Sterimol/B2: 3.54028	Sterimol/B3: 3.8272
Sterimol/B4: 7.93974	Sterimol/L: 14.2807

Surface and Volume Properties
Accessible surface: 530.735	Positive charged surface: 261.95	Negative charged surface: 268.785	Volume: 277.375
Hydrophobic surface: 418.761	Hydrophilic surface: 111.974

Pharmacophoric Properties
Hydrogen bond donors: 2	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.