MMsINC Database Search


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MMsINC code: MMs02594754

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S₂

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)NC(C(C)C)C(O)=O)\C(=O)N(C)C1=S

InChI:

InChI=1/C17H18N2O4S2/c1-9(2)13(16(22)23)18-14(20)11-6-4-10(5-7-11)8-12-15(21)19(3)17(24)25-12/h4-9,13H,1-3H3,(H,18,20)(H,22,23)/b12-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4534 kcal/mol

Physical Properties
Molecular Weight: 378.473 g/mol	logS: -5.11067	SlogP: 2.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0758846	Sterimol/B1: 3.47712	Sterimol/B2: 3.84973	Sterimol/B3: 5.06462
Sterimol/B4: 6.0348	Sterimol/L: 18.0527

Surface and Volume Properties
Accessible surface: 610.302	Positive charged surface: 333.599	Negative charged surface: 276.703	Volume: 333.5
Hydrophobic surface: 326.333	Hydrophilic surface: 283.969

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02594755
OTAVA-ZINC05374745