MMsINC Database Search


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

MMsINC code: MMs01566852

Type: Neutral
Formula: C₁₁H₁₆ClN₃O₃S

SMILES:

ClCCNC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C11H16ClN3O3S/c1-15(2)19(17,18)10-5-3-4-9(8-10)14-11(16)13-7-6-12/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.609 kcal/mol

Physical Properties
Molecular Weight: 305.786 g/mol	logS: -2.10703	SlogP: 1.2972	Reactive groups: 1

Topological Properties
Globularity: 0.0543549	Sterimol/B1: 2.30714	Sterimol/B2: 2.76698	Sterimol/B3: 4.24578
Sterimol/B4: 7.98915	Sterimol/L: 15.3123

Surface and Volume Properties
Accessible surface: 525.398	Positive charged surface: 327.378	Negative charged surface: 198.02	Volume: 264.25
Hydrophobic surface: 336.906	Hydrophilic surface: 188.492

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.