MMsINC Database Search


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MMsINC code: MMs02559088

Type: Ionized
Formula: C₁₅H₂₀N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C15H19N3O2S/c1-2-17-9-11-18(12-10-17)21(19,20)14-7-3-5-13-6-4-8-16-15(13)14/h3-8H,2,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2477 kcal/mol

Physical Properties
Molecular Weight: 306.41 g/mol	logS: -2.23653	SlogP: 0.1439	Reactive groups: 0

Topological Properties
Globularity: 0.367634	Sterimol/B1: 3.07328	Sterimol/B2: 3.75438	Sterimol/B3: 5.97642
Sterimol/B4: 6.70375	Sterimol/L: 11.798

Surface and Volume Properties
Accessible surface: 498.671	Positive charged surface: 338.839	Negative charged surface: 156.583	Volume: 290.25
Hydrophobic surface: 392.079	Hydrophilic surface: 106.592

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:

MMs02559087
OTAVA-ZINC01100889