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MMsINC code: MMs00914077

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S₂

SMILES:

S1c2c(N(CC(=O)Nc3sc4c(CCCC4)c3C(O)=O)C1=O)cccc2

InChI:

InChI=1/C18H16N2O4S2/c21-14(9-20-11-6-2-4-8-13(11)26-18(20)24)19-16-15(17(22)23)10-5-1-3-7-12(10)25-16/h2,4,6,8H,1,3,5,7,9H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3587 kcal/mol

Physical Properties
Molecular Weight: 388.468 g/mol	logS: -5.13112	SlogP: 3.99584	Reactive groups: 0

Topological Properties
Globularity: 0.0881258	Sterimol/B1: 2.55193	Sterimol/B2: 3.54696	Sterimol/B3: 6.56543
Sterimol/B4: 6.86158	Sterimol/L: 16.6013

Surface and Volume Properties
Accessible surface: 607.911	Positive charged surface: 335.74	Negative charged surface: 272.171	Volume: 328.5
Hydrophobic surface: 397.163	Hydrophilic surface: 210.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00914078
CHEMDIV-ZINC03651214