MMsINC Database Search


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MMsINC code: MMs02544410

Type: Neutral
Formula: C₈H₉ClN₂S

SMILES:

Clc1cc(NC(=S)N)ccc1C

InChI:

InChI=1/C8H9ClN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0565 kcal/mol

Physical Properties
Molecular Weight: 200.693 g/mol	logS: -3.46401	SlogP: 2.30392	Reactive groups: 0

Topological Properties
Globularity: 0.0328318	Sterimol/B1: 2.52392	Sterimol/B2: 3.51551	Sterimol/B3: 3.53608
Sterimol/B4: 4.89406	Sterimol/L: 11.6902

Surface and Volume Properties
Accessible surface: 381.059	Positive charged surface: 186.091	Negative charged surface: 194.968	Volume: 177.625
Hydrophobic surface: 229.946	Hydrophilic surface: 151.113

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