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MMsINC code: MMs01697535

Type: Neutral
Formula: C₁₆H₂₅N₂O₃S+

SMILES:

S(CCC([NH2+]CC(=O)Nc1cc(C)c(cc1)C)C(OC)=O)C

InChI:

InChI=1/C16H24N2O3S/c1-11-5-6-13(9-12(11)2)18-15(19)10-17-14(7-8-22-4)16(20)21-3/h5-6,9,14,17H,7-8,10H2,1-4H3,(H,18,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4878 kcal/mol

Physical Properties
Molecular Weight: 325.453 g/mol	logS: -3.87918	SlogP: 1.10004	Reactive groups: 0

Topological Properties
Globularity: 0.0262109	Sterimol/B1: 2.75574	Sterimol/B2: 3.40267	Sterimol/B3: 5.30419
Sterimol/B4: 7.34843	Sterimol/L: 16.768

Surface and Volume Properties
Accessible surface: 639.475	Positive charged surface: 429.102	Negative charged surface: 210.373	Volume: 328.125
Hydrophobic surface: 506.105	Hydrophilic surface: 133.37

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

MMs01697536
ENAMINE-ZINC06787667