MMsINC Database Search


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MMsINC code: MMs03809282

Type: Neutral
Formula: C₁₃H₇ClN₄S

SMILES:

Clc1nc(ccn1)C(C#N)c1sc2c(n1)cccc2

InChI:

InChI=1/C13H7ClN4S/c14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h1-6,8H/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4066 kcal/mol

Physical Properties
Molecular Weight: 286.746 g/mol	logS: -4.34848	SlogP: 3.39518	Reactive groups: 1

Topological Properties
Globularity: 0.15306	Sterimol/B1: 3.69291	Sterimol/B2: 4.31498	Sterimol/B3: 4.39094
Sterimol/B4: 5.3299	Sterimol/L: 13.0489

Surface and Volume Properties
Accessible surface: 487.135	Positive charged surface: 212.832	Negative charged surface: 274.304	Volume: 243.875
Hydrophobic surface: 362.563	Hydrophilic surface: 124.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.