MMsINC Database Search


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MMsINC code: MMs02299337

Type: Ionized
Formula: C₁₃H₂₀N₃O₄S+

SMILES:

S(CCC[NH+](CC)CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H19N3O4S/c1-3-14(4-2)8-5-9-21-13-7-6-11(15(17)18)10-12(13)16(19)20/h6-7,10H,3-5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2073 kcal/mol

Physical Properties
Molecular Weight: 314.386 g/mol	logS: -4.71643	SlogP: 1.9099	Reactive groups: 0

Topological Properties
Globularity: 0.0369232	Sterimol/B1: 3.01779	Sterimol/B2: 3.33862	Sterimol/B3: 3.55871
Sterimol/B4: 6.42747	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 569.122	Positive charged surface: 304.263	Negative charged surface: 264.859	Volume: 290.5
Hydrophobic surface: 325.016	Hydrophilic surface: 244.106

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

MMs02299336
NCID-ZINC01662607