MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00159883

Type: Neutral
Formula: C₁₄H₁₅ClN₄O₃S

SMILES:

ClCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C14H15ClN4O3S/c1-9-7-10(2)17-14(16-9)19-23(21,22)12-5-3-11(4-6-12)18-13(20)8-15/h3-7H,8H2,1-2H3,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4069 kcal/mol

Physical Properties
Molecular Weight: 354.818 g/mol	logS: -4.14547	SlogP: 2.07154	Reactive groups: 1

Topological Properties
Globularity: 0.0905824	Sterimol/B1: 2.20087	Sterimol/B2: 3.01172	Sterimol/B3: 5.08585
Sterimol/B4: 8.08176	Sterimol/L: 17.6092

Surface and Volume Properties
Accessible surface: 561.234	Positive charged surface: 293.281	Negative charged surface: 267.952	Volume: 299.375
Hydrophobic surface: 334.855	Hydrophilic surface: 226.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.