MMsINC Database Search


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MMsINC code: MMs02427278

Type: Neutral
Formula: C₁₁H₁₇ClN₂O₂S

SMILES:

ClCS(=O)(=O)Nc1ccc(NC(CC)C)cc1

InChI:

InChI=1/C11H17ClN2O2S/c1-3-9(2)13-10-4-6-11(7-5-10)14-17(15,16)8-12/h4-7,9,13-14H,3,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6816 kcal/mol

Physical Properties
Molecular Weight: 276.788 g/mol	logS: -2.34629	SlogP: 2.835	Reactive groups: 1

Topological Properties
Globularity: 0.102365	Sterimol/B1: 2.27901	Sterimol/B2: 3.13725	Sterimol/B3: 4.11966
Sterimol/B4: 5.42149	Sterimol/L: 14.641

Surface and Volume Properties
Accessible surface: 490.655	Positive charged surface: 268.065	Negative charged surface: 222.59	Volume: 248
Hydrophobic surface: 276.329	Hydrophilic surface: 214.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.