MMsINC Database Search


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MMsINC code: MMs00435822

Type: Ionized
Formula: C₁₇H₁₈N₂O₃S₂

SMILES:

S\1c2c(N(CCCS(=O)(=O)[O-])/C/1=C/c1[n+](cccc1)C)cccc2

InChI:

InChI=1/C17H18N2O3S2/c1-18-10-5-4-7-14(18)13-17-19(11-6-12-24(20,21)22)15-8-2-3-9-16(15)23-17/h2-5,7-10,13H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7526 kcal/mol

Physical Properties
Molecular Weight: 362.474 g/mol	logS: -3.34029	SlogP: 2.7163	Reactive groups: 0

Topological Properties
Globularity: 0.155511	Sterimol/B1: 2.09575	Sterimol/B2: 6.50722	Sterimol/B3: 6.7237
Sterimol/B4: 7.01444	Sterimol/L: 14.2929

Surface and Volume Properties
Accessible surface: 592.785	Positive charged surface: 333.379	Negative charged surface: 259.406	Volume: 324.875
Hydrophobic surface: 396.139	Hydrophilic surface: 196.646

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

MMs00435821
ASINEX-ZINC05015031