MMsINC Database Search


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MMsINC code: MMs00170923

Type: Ionized
Formula: C₁₇H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0328 kcal/mol

Physical Properties
Molecular Weight: 325.497 g/mol	logS: -3.77447	SlogP: 1.86474	Reactive groups: 0

Topological Properties
Globularity: 0.209743	Sterimol/B1: 3.59468	Sterimol/B2: 3.82243	Sterimol/B3: 4.69754
Sterimol/B4: 6.8085	Sterimol/L: 14.6573

Surface and Volume Properties
Accessible surface: 564.875	Positive charged surface: 367.385	Negative charged surface: 197.49	Volume: 331.75
Hydrophobic surface: 418.627	Hydrophilic surface: 146.248

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

Parent related molecule:

MMs00170922
ASINEX-ZINC00802673