MMsINC Database Search


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MMsINC code: MMs02190412

Type: Neutral
Formula: C₁₁H₉ClN₂S

SMILES:

Clc1ccc(Sc2ncnc(c2)C)cc1

InChI:

InChI=1/C11H9ClN2S/c1-8-6-11(14-7-13-8)15-10-4-2-9(12)3-5-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.594 kcal/mol

Physical Properties
Molecular Weight: 236.726 g/mol	logS: -4.49194	SlogP: 3.58962	Reactive groups: 0

Topological Properties
Globularity: 0.100214	Sterimol/B1: 3.60429	Sterimol/B2: 3.63249	Sterimol/B3: 4.11043
Sterimol/B4: 4.14661	Sterimol/L: 14.266

Surface and Volume Properties
Accessible surface: 441.181	Positive charged surface: 226.713	Negative charged surface: 214.468	Volume: 212.625
Hydrophobic surface: 354.105	Hydrophilic surface: 87.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.