MMsINC Database Search


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MMsINC code: MMs00228285

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)=100.215 kcal/mol

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

Topological Properties
Globularity: 0.0242373	Sterimol/B1: 2.4759	Sterimol/B2: 3.05427	Sterimol/B3: 3.22675
Sterimol/B4: 8.73082	Sterimol/L: 16.201

Surface and Volume Properties
Accessible surface: 565.058	Positive charged surface: 285.283	Negative charged surface: 267.795	Volume: 306
Hydrophobic surface: 331.997	Hydrophilic surface: 233.061

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

MMs00228286
ASINEX-ZINC01059553