MMsINC Database Search


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MMsINC code: MMs03039334

Type: Ionized
Formula: C₁₄H₂₃N₂O₃S+

SMILES:

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

InChI:

InChI=1/C14H22N2O3S/c1-11-3-4-14(20(2,18)19)12(9-11)13(17)10-16-7-5-15-6-8-16/h3-4,9,13,15,17H,5-8,10H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1969 kcal/mol

Physical Properties
Molecular Weight: 299.415 g/mol	logS: -1.55979	SlogP: -0.59358	Reactive groups: 0

Topological Properties
Globularity: 0.12031	Sterimol/B1: 2.18813	Sterimol/B2: 3.45924	Sterimol/B3: 4.06875
Sterimol/B4: 9.1094	Sterimol/L: 14.1521

Surface and Volume Properties
Accessible surface: 537.169	Positive charged surface: 385.316	Negative charged surface: 151.854	Volume: 290.5
Hydrophobic surface: 394.128	Hydrophilic surface: 143.041

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:

MMs03039333
PUBCHEM-ZINC03677277