MMsINC Database Search


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MMsINC code: MMs02284210

Type: Ionized
Formula: C₁₄H₂₀N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH3+])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C14H19N3O2S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)16-10-9-15/h3-8,16H,9-10,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9692 kcal/mol

Physical Properties
Molecular Weight: 294.399 g/mol	logS: -2.69512	SlogP: 0.426	Reactive groups: 0

Topological Properties
Globularity: 0.136336	Sterimol/B1: 2.19551	Sterimol/B2: 4.89948	Sterimol/B3: 5.24388
Sterimol/B4: 6.64133	Sterimol/L: 14.8511

Surface and Volume Properties
Accessible surface: 523.106	Positive charged surface: 380.144	Negative charged surface: 135.935	Volume: 283.75
Hydrophobic surface: 368.134	Hydrophilic surface: 154.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02284209
NCID-ZINC01642348