MMsINC Database Search


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MMsINC code: MMs01985611

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H26N2O3S/c1-11(2)14(15(19)17-16(4,5)6)18-22(20,21)13-9-7-12(3)8-10-13/h7-11,14,18H,1-6H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4748 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.58173	SlogP: 2.21262	Reactive groups: 0

Topological Properties
Globularity: 0.190422	Sterimol/B1: 3.35135	Sterimol/B2: 4.08279	Sterimol/B3: 5.90924
Sterimol/B4: 5.94482	Sterimol/L: 13.8112

Surface and Volume Properties
Accessible surface: 551.782	Positive charged surface: 341.804	Negative charged surface: 209.978	Volume: 322
Hydrophobic surface: 389.411	Hydrophilic surface: 162.371

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.