MMsINC Database Search


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MMsINC code: MMs02357704

Type: Neutral
Formula: C₁₂H₁₀ClN₃O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(=S)N

InChI:

InChI=1/C12H10ClN3O2S/c1-6-9(11(17)15-12(14)19)10(16-18-6)7-4-2-3-5-8(7)13/h2-5H,1H3,(H3,14,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3196 kcal/mol

Physical Properties
Molecular Weight: 295.75 g/mol	logS: -5.00813	SlogP: 2.27682	Reactive groups: 0

Topological Properties
Globularity: 0.17535	Sterimol/B1: 2.74665	Sterimol/B2: 3.69231	Sterimol/B3: 4.48281
Sterimol/B4: 7.80947	Sterimol/L: 11.7776

Surface and Volume Properties
Accessible surface: 489.608	Positive charged surface: 215.943	Negative charged surface: 273.665	Volume: 247.5
Hydrophobic surface: 309.726	Hydrophilic surface: 179.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.