MMsINC Database Search


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MMsINC code: MMs02766084

Type: Neutral
Formula: C₈H₈ClN₅S

SMILES:

Clc1ccc(Nc2sc(nn2)NN)cc1

InChI:

InChI=1/C8H8ClN5S/c9-5-1-3-6(4-2-5)11-7-13-14-8(12-10)15-7/h1-4H,10H2,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4848 kcal/mol

Physical Properties
Molecular Weight: 241.706 g/mol	logS: -3.98025	SlogP: 2.2207	Reactive groups: 0

Topological Properties
Globularity: 0.0131893	Sterimol/B1: 2.18446	Sterimol/B2: 2.96711	Sterimol/B3: 3.34104
Sterimol/B4: 4.67003	Sterimol/L: 14.7875

Surface and Volume Properties
Accessible surface: 432.467	Positive charged surface: 201.675	Negative charged surface: 230.792	Volume: 199.125
Hydrophobic surface: 260.136	Hydrophilic surface: 172.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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.