MMsINC Database Search


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MMsINC code: MMs02592614

Type: Neutral
Formula: C₁₉H₁₅NO₃S₂

SMILES:

S1\C(=C/c2cc(ccc2)C)\C(=O)N(c2cc(ccc2C)C(O)=O)C1=S

InChI:

InChI=1/C19H15NO3S2/c1-11-4-3-5-13(8-11)9-16-17(21)20(19(24)25-16)15-10-14(18(22)23)7-6-12(15)2/h3-10H,1-2H3,(H,22,23)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.875 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -6.6656	SlogP: 4.40744	Reactive groups: 0

Topological Properties
Globularity: 0.0809374	Sterimol/B1: 2.82374	Sterimol/B2: 3.87394	Sterimol/B3: 4.8791
Sterimol/B4: 6.53897	Sterimol/L: 17.0526

Surface and Volume Properties
Accessible surface: 602.601	Positive charged surface: 290.645	Negative charged surface: 311.956	Volume: 331
Hydrophobic surface: 391.355	Hydrophilic surface: 211.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02592615
OTAVA-ZINC05371160