MMsINC Database Search


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MMsINC code: MMs01950549

Type: Neutral
Formula: C₁₄H₁₀ClN₃OS

SMILES:

Clc1ccc(cc1)C(=O)CSc1[nH]c2cccnc2n1

InChI:

InChI=1/C14H10ClN3OS/c15-10-5-3-9(4-6-10)12(19)8-20-14-17-11-2-1-7-16-13(11)18-14/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9803 kcal/mol

Physical Properties
Molecular Weight: 303.773 g/mol	logS: -6.24018	SlogP: 3.5863	Reactive groups: 0

Topological Properties
Globularity: 0.00284106	Sterimol/B1: 2.37495	Sterimol/B2: 2.37516	Sterimol/B3: 3.5784
Sterimol/B4: 5.10506	Sterimol/L: 17.5564

Surface and Volume Properties
Accessible surface: 522.058	Positive charged surface: 256.268	Negative charged surface: 265.79	Volume: 261.5
Hydrophobic surface: 377.455	Hydrophilic surface: 144.603

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.