MMsINC Database Search


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MMsINC code: MMs00044485

Type: Ionized
Formula: C₁₄H₁₈N₃O₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)-c1nc(on1)C1CC[NH2+]CC1

InChI:

InChI=1/C14H17N3O3S/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8481 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -3.52894	SlogP: 0.5809	Reactive groups: 0

Topological Properties
Globularity: 0.0505472	Sterimol/B1: 2.615	Sterimol/B2: 2.6453	Sterimol/B3: 4.39217
Sterimol/B4: 4.76102	Sterimol/L: 17.5894

Surface and Volume Properties
Accessible surface: 539.058	Positive charged surface: 341.024	Negative charged surface: 198.034	Volume: 279.125
Hydrophobic surface: 367.478	Hydrophilic surface: 171.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00044484
APOLLO-ZINC00154384