MMsINC Database Search


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MMsINC code: MMs02026780

Type: Ionized
Formula: C₁₇H₂₀N₂O₃S₃

SMILES:

S1CC[N+](C)=C1\C=C\C=C\1/Sc2c(N/1CCCS(=O)(=O)[O-])cccc2

InChI:

InChI=1/C17H20N2O3S3/c1-18-11-12-23-16(18)8-4-9-17-19(10-5-13-25(20,21)22)14-6-2-3-7-15(14)24-17/h2-4,6-9H,5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0661 kcal/mol

Physical Properties
Molecular Weight: 396.556 g/mol	logS: -4.80623	SlogP: 2.7192	Reactive groups: 0

Topological Properties
Globularity: 0.0340307	Sterimol/B1: 2.64948	Sterimol/B2: 4.16539	Sterimol/B3: 5.27587
Sterimol/B4: 8.20695	Sterimol/L: 16.5126

Surface and Volume Properties
Accessible surface: 651.645	Positive charged surface: 359.141	Negative charged surface: 292.504	Volume: 350.5
Hydrophobic surface: 441.32	Hydrophilic surface: 210.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 2
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:

MMs02026779
IFLAB-ZINC04190146