MMsINC Database Search


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MMsINC code: MMs02131054

Type: Neutral
Formula: C₁₂H₁₄ClN₃O₂S

SMILES:

Clc1ccc(nc1)N\C=C(/S(=O)(=O)C(C)(C)C)\C#N

InChI:

InChI=1/C12H14ClN3O2S/c1-12(2,3)19(17,18)10(6-14)8-16-11-5-4-9(13)7-15-11/h4-5,7-8H,1-3H3,(H,15,16)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7394 kcal/mol

Physical Properties
Molecular Weight: 299.782 g/mol	logS: -2.77704	SlogP: 2.72518	Reactive groups: 0

Topological Properties
Globularity: 0.0691074	Sterimol/B1: 3.29197	Sterimol/B2: 4.05561	Sterimol/B3: 4.61047
Sterimol/B4: 5.0196	Sterimol/L: 15.552

Surface and Volume Properties
Accessible surface: 501.418	Positive charged surface: 233.48	Negative charged surface: 267.938	Volume: 260.625
Hydrophobic surface: 302.986	Hydrophilic surface: 198.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.