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MMsINC code: MMs03796600

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S₃

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C17H14N2O4S3/c1-2-9-19-16(20)15(25-17(19)24)10-12-5-8-14(23-12)11-3-6-13(7-4-11)26(18,21)22/h2-8,10H,1,9H2,(H2,18,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3962 kcal/mol

Physical Properties
Molecular Weight: 406.507 g/mol	logS: -7.10754	SlogP: 2.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0249323	Sterimol/B1: 2.46396	Sterimol/B2: 3.06823	Sterimol/B3: 4.21379
Sterimol/B4: 8.18783	Sterimol/L: 18.3149

Surface and Volume Properties
Accessible surface: 627.75	Positive charged surface: 285.26	Negative charged surface: 342.489	Volume: 338.25
Hydrophobic surface: 319.391	Hydrophilic surface: 308.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03796601
PUBCHEM-ZINC06562620