MMsINC Database Search


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MMsINC code: MMs01031986

Type: Ionized
Formula: C₁₇H₂₁N₂O₂S+

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCC[NH+](C)C)cccc3C

InChI:

InChI=1/C17H20N2O2S/c1-11-5-4-6-13-15(11)16-12(10-21-13)9-14(22-16)17(20)18-7-8-19(2)3/h4-6,9H,7-8,10H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3564 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.25306	SlogP: 1.75662	Reactive groups: 0

Topological Properties
Globularity: 0.0353938	Sterimol/B1: 2.38186	Sterimol/B2: 2.79996	Sterimol/B3: 4.08448
Sterimol/B4: 7.74692	Sterimol/L: 17.82

Surface and Volume Properties
Accessible surface: 577.49	Positive charged surface: 415.497	Negative charged surface: 161.992	Volume: 310.75
Hydrophobic surface: 451.753	Hydrophilic surface: 125.737

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:

MMs01031985
CHEMDIV-ZINC06804796