MMsINC Database Search


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MMsINC code: MMs00343476

Type: Ionized
Formula: C₁₈H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C18H29N3O3S/c1-3-11-19-25(23,24)17-8-5-16(6-9-17)7-10-18(22)21-14-12-20(4-2)13-15-21/h5-6,8-9,19H,3-4,7,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7027 kcal/mol

Physical Properties
Molecular Weight: 368.522 g/mol	logS: -2.08492	SlogP: 0.05447	Reactive groups: 0

Topological Properties
Globularity: 0.0321515	Sterimol/B1: 3.2966	Sterimol/B2: 3.66568	Sterimol/B3: 3.70311
Sterimol/B4: 6.57193	Sterimol/L: 21.3678

Surface and Volume Properties
Accessible surface: 680.561	Positive charged surface: 485.826	Negative charged surface: 194.735	Volume: 365.125
Hydrophobic surface: 491.015	Hydrophilic surface: 189.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00343475
ASINEX-ZINC04498301