MMsINC Database Search


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

MMsINC code: MMs00070907

Type: Neutral
Formula: C₁₇H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NC1CC(NC(C1)(C)C)(C)C)c1ccc(cc1)CC

InChI:

InChI=1/C17H28N2O2S/c1-6-13-7-9-15(10-8-13)22(20,21)18-14-11-16(2,3)19-17(4,5)12-14/h7-10,14,18-19H,6,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8011 kcal/mol

Physical Properties
Molecular Weight: 324.489 g/mol	logS: -3.84016	SlogP: 2.83647	Reactive groups: 0

Topological Properties
Globularity: 0.167649	Sterimol/B1: 3.35858	Sterimol/B2: 4.31555	Sterimol/B3: 4.96823
Sterimol/B4: 5.59579	Sterimol/L: 15.3203

Surface and Volume Properties
Accessible surface: 561.57	Positive charged surface: 362.698	Negative charged surface: 198.872	Volume: 325.125
Hydrophobic surface: 391.592	Hydrophilic surface: 169.978

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

MMs00070908
ASINEX-ZINC00079774