MMsINC Database Search


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MMsINC code: MMs02312289

Type: Ionized
Formula: C₁₄H₂₁N₂O₃S+

SMILES:

S1(=O)(=O)N(CCC[NH+](CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C14H20N2O3S/c1-3-15(4-2)10-7-11-16-14(17)12-8-5-6-9-13(12)20(16,18)19/h5-6,8-9H,3-4,7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.61162 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -2.55616	SlogP: 0.1459	Reactive groups: 0

Topological Properties
Globularity: 0.095448	Sterimol/B1: 2.23635	Sterimol/B2: 2.57409	Sterimol/B3: 6.00396
Sterimol/B4: 6.14104	Sterimol/L: 15.3903

Surface and Volume Properties
Accessible surface: 543.732	Positive charged surface: 335.406	Negative charged surface: 208.326	Volume: 284.125
Hydrophobic surface: 381.718	Hydrophilic surface: 162.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02312288
NCID-ZINC01677232