MMsINC Database Search


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MMsINC code: MMs03579814

Type: Neutral
Formula: C₁₅H₂₃N₂OS+

SMILES:

S(CCC)c1[n+](c2cc(C)c(cc2[nH]1)C)CC(O)C

InChI:

InChI=1/C15H22N2OS/c1-5-6-19-15-16-13-7-10(2)11(3)8-14(13)17(15)9-12(4)18/h7-8,12,18H,5-6,9H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8484 kcal/mol

Physical Properties
Molecular Weight: 279.428 g/mol	logS: -4.89883	SlogP: 3.22154	Reactive groups: 0

Topological Properties
Globularity: 0.0388886	Sterimol/B1: 2.91569	Sterimol/B2: 2.93528	Sterimol/B3: 3.42904
Sterimol/B4: 8.47917	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 544.948	Positive charged surface: 374.449	Negative charged surface: 170.499	Volume: 286.75
Hydrophobic surface: 402.573	Hydrophilic surface: 142.375

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