MMsINC Database Search


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MMsINC code: MMs01589639

Type: Neutral
Formula: C₁₅H₂₅NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C15H25NO2S/c1-7-12(3)16-19(17,18)14-10-13(15(4,5)6)9-8-11(14)2/h8-10,12,16H,7H2,1-6H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0582 kcal/mol

Physical Properties
Molecular Weight: 283.436 g/mol	logS: -4.2591	SlogP: 3.36932	Reactive groups: 0

Topological Properties
Globularity: 0.151307	Sterimol/B1: 2.48675	Sterimol/B2: 3.88655	Sterimol/B3: 4.48451
Sterimol/B4: 6.965	Sterimol/L: 13.9967

Surface and Volume Properties
Accessible surface: 507.952	Positive charged surface: 320.891	Negative charged surface: 187.06	Volume: 287.5
Hydrophobic surface: 359.272	Hydrophilic surface: 148.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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.