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MMsINC code: MMs03039332

Type: Ionized
Formula: C₁₅H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(CC)c1ccc(cc1C(O)CN1CC[NH2+]CC1)C

InChI:

InChI=1/C15H24N2O3S/c1-3-21(19,20)15-5-4-12(2)10-13(15)14(18)11-17-8-6-16-7-9-17/h4-5,10,14,16,18H,3,6-9,11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8915 kcal/mol

Physical Properties
Molecular Weight: 313.442 g/mol	logS: -1.887	SlogP: -0.20348	Reactive groups: 0

Topological Properties
Globularity: 0.0881028	Sterimol/B1: 2.07961	Sterimol/B2: 3.41348	Sterimol/B3: 4.21816
Sterimol/B4: 9.90706	Sterimol/L: 14.1632

Surface and Volume Properties
Accessible surface: 554.126	Positive charged surface: 402.725	Negative charged surface: 151.401	Volume: 305.75
Hydrophobic surface: 402.288	Hydrophilic surface: 151.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03039331
PUBCHEM-ZINC03677276