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MMsINC code: MMs00700081

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S₂-

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(CCCCCC(=O)[O-])C1=S

InChI:

InChI=1/C18H18N2O3S2/c21-16(22)8-2-1-5-9-20-17(23)15(25-18(20)24)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,10-11,19H,1-2,5,8-9H2,(H,21,22)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1597 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -5.27137	SlogP: 2.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0271197	Sterimol/B1: 2.55684	Sterimol/B2: 3.37644	Sterimol/B3: 3.97136
Sterimol/B4: 8.60524	Sterimol/L: 20.0965

Surface and Volume Properties
Accessible surface: 634.206	Positive charged surface: 312.014	Negative charged surface: 316.352	Volume: 337.75
Hydrophobic surface: 357	Hydrophilic surface: 277.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00700080
CHEMBRIDGE-ZINC01916917