MMsINC Database Search


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MMsINC code: MMs00070912

Type: Ionized
Formula: C₁₈H₃₁N₂O₂S+

SMILES:

S(=O)(=O)(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(C)c(cc1C)C

InChI:

InChI=1/C18H30N2O2S/c1-12-8-14(3)16(9-13(12)2)23(21,22)19-15-10-17(4,5)20-18(6,7)11-15/h8-9,15,19-20H,10-11H2,1-7H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9681 kcal/mol

Physical Properties
Molecular Weight: 339.524 g/mol	logS: -3.93494	SlogP: 2.17316	Reactive groups: 0

Topological Properties
Globularity: 0.244567	Sterimol/B1: 3.30386	Sterimol/B2: 4.27182	Sterimol/B3: 5.57287
Sterimol/B4: 6.52768	Sterimol/L: 14.5923

Surface and Volume Properties
Accessible surface: 581.66	Positive charged surface: 380.234	Negative charged surface: 201.426	Volume: 349.125
Hydrophobic surface: 444.139	Hydrophilic surface: 137.521

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:

MMs00070911
ASINEX-ZINC00079781