MMsINC Database Search


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MMsINC code: MMs02544412

Type: Neutral
Formula: C₈H₉ClN₂S

SMILES:

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

InChI:

InChI=1/C8H9ClN2S/c1-5-4-6(9)2-3-7(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)=44.3297 kcal/mol

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

Topological Properties
Globularity: 0.0515915	Sterimol/B1: 2.0165	Sterimol/B2: 2.53097	Sterimol/B3: 3.56837
Sterimol/B4: 6.60641	Sterimol/L: 11.9758

Surface and Volume Properties
Accessible surface: 378.41	Positive charged surface: 175.327	Negative charged surface: 203.082	Volume: 176.25
Hydrophobic surface: 237.681	Hydrophilic surface: 140.729

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.