MMsINC Database Search


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MMsINC code: MMs00369686

Type: Ionized
Formula: C₁₇H₂₁N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C17H20N2O3S/c1-18-11-13-19(14-12-18)23(20,21)17-9-7-16(8-10-17)22-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7803 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -3.10349	SlogP: 0.9979	Reactive groups: 0

Topological Properties
Globularity: 0.0837094	Sterimol/B1: 2.66421	Sterimol/B2: 3.38581	Sterimol/B3: 5.0074
Sterimol/B4: 7.13317	Sterimol/L: 17.0011

Surface and Volume Properties
Accessible surface: 576.279	Positive charged surface: 384.004	Negative charged surface: 192.274	Volume: 318.125
Hydrophobic surface: 464.819	Hydrophilic surface: 111.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00369685
ASINEX-ZINC04756037