MMsINC Database Search


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MMsINC code: MMs02752670

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S₂

SMILES:

s1c2c(nc1SCC(=O)NCc1ccc(cc1)C(O)=O)cccc2

InChI:

InChI=1/C17H14N2O3S2/c20-15(18-9-11-5-7-12(8-6-11)16(21)22)10-23-17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0472 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -5.603	SlogP: 3.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0279575	Sterimol/B1: 3.58048	Sterimol/B2: 3.76525	Sterimol/B3: 3.83402
Sterimol/B4: 5.42058	Sterimol/L: 20.3814

Surface and Volume Properties
Accessible surface: 611.348	Positive charged surface: 318.997	Negative charged surface: 292.351	Volume: 313.625
Hydrophobic surface: 388.96	Hydrophilic surface: 222.388

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

MMs02752671
PUBCHEM-ZINC00997567