MMsINC Database Search


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MMsINC code: MMs00511674

Type: Neutral
Formula: C₁₇H₁₃NO₄S₂

SMILES:

S1\C(=C\c2c3c(cccc3)c(OC)cc2)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C17H13NO4S2/c1-22-13-7-6-10(11-4-2-3-5-12(11)13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.642 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -6.16205	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.123961	Sterimol/B1: 2.12631	Sterimol/B2: 3.67982	Sterimol/B3: 4.8102
Sterimol/B4: 8.82127	Sterimol/L: 14.8221

Surface and Volume Properties
Accessible surface: 571.519	Positive charged surface: 293.999	Negative charged surface: 266.381	Volume: 307.625
Hydrophobic surface: 340.782	Hydrophilic surface: 230.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00511675
CHEMBLOCK-ZINC01059551