MMsINC Database Search


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MMsINC code: MMs02139577

Type: Neutral
Formula: C₈H₅Cl₂N₃S

SMILES:

Clc1sc(Cl)cc1-c1nc(ncc1)N

InChI:

InChI=1/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.13231 kcal/mol

Physical Properties
Molecular Weight: 246.121 g/mol	logS: -4.75039	SlogP: 3.0941	Reactive groups: 0

Topological Properties
Globularity: 0.000955711	Sterimol/B1: 2.18235	Sterimol/B2: 2.21958	Sterimol/B3: 2.99081
Sterimol/B4: 6.54059	Sterimol/L: 12.8335

Surface and Volume Properties
Accessible surface: 390.056	Positive charged surface: 157.219	Negative charged surface: 232.837	Volume: 190.125
Hydrophobic surface: 291.032	Hydrophilic surface: 99.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.