MMsINC Database Search


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MMsINC code: MMs02543339

Type: Neutral
Formula: C₈H₉ClN₂S

SMILES:

Clc1cc(NC(=S)N)c(cc1)C

InChI:

InChI=1/C8H9ClN2S/c1-5-2-3-6(9)4-7(5)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)=42.6033 kcal/mol

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

Topological Properties
Globularity: 0.0536655	Sterimol/B1: 2.02996	Sterimol/B2: 2.50146	Sterimol/B3: 3.58925
Sterimol/B4: 7.77419	Sterimol/L: 10.7868

Surface and Volume Properties
Accessible surface: 377.526	Positive charged surface: 174.058	Negative charged surface: 203.468	Volume: 177.625
Hydrophobic surface: 237.899	Hydrophilic surface: 139.627

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.