MMsINC Database Search


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MMsINC code: MMs02642175

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-3-15(16(19)17-13-6-4-5-7-13)18-22(20,21)14-10-8-12(2)9-11-14/h8-11,13,15,18H,3-7H2,1-2H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2267 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.35425	SlogP: 2.11072	Reactive groups: 0

Topological Properties
Globularity: 0.104318	Sterimol/B1: 2.5634	Sterimol/B2: 3.53554	Sterimol/B3: 5.32789
Sterimol/B4: 6.73895	Sterimol/L: 16.2041

Surface and Volume Properties
Accessible surface: 568.181	Positive charged surface: 359.57	Negative charged surface: 208.611	Volume: 312.375
Hydrophobic surface: 447.905	Hydrophilic surface: 120.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.