MMsINC Database Search


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MMsINC code: MMs00103741

Type: Ionized
Formula: C₁₄H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(CC)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H21N3O4S/c1-3-12(2)15-8-10-16(11-9-15)22(20,21)14-6-4-13(5-7-14)17(18)19/h4-7,12H,3,8-11H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7281 kcal/mol

Physical Properties
Molecular Weight: 328.413 g/mol	logS: -2.9672	SlogP: 0.2825	Reactive groups: 0

Topological Properties
Globularity: 0.206472	Sterimol/B1: 3.61832	Sterimol/B2: 4.08308	Sterimol/B3: 4.66865
Sterimol/B4: 5.78324	Sterimol/L: 13.4185

Surface and Volume Properties
Accessible surface: 516.597	Positive charged surface: 302.881	Negative charged surface: 213.716	Volume: 301.625
Hydrophobic surface: 326.506	Hydrophilic surface: 190.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00103740
ASINEX-ZINC00268110