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NCID-ZINC05699488

MMsINC code: MMs02486241

Type: Ionized
Formula: C₁₇H₂₅N₂O₅S₃-

SMILES:

S(CCC(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCSC)C(=O)[O-])C

InChI:

InChI=1/C17H26N2O5S3/c1-25-10-8-14(16(20)18-15(17(21)22)9-11-26-2)19-27(23,24)12-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3,(H,18,20)(H,21,22)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.379 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.594 g/mol	logS: -3.98306	SlogP: 0.4819	Reactive groups: 0

Topological Properties
Globularity: 0.128416	Sterimol/B1: 2.52568	Sterimol/B2: 3.62739	Sterimol/B3: 5.87678
Sterimol/B4: 10.8633	Sterimol/L: 18.1179

Surface and Volume Properties
Accessible surface: 712.713	Positive charged surface: 358.978	Negative charged surface: 353.735	Volume: 390
Hydrophobic surface: 455.466	Hydrophilic surface: 257.247

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02486240
NCID-ZINC05699488