MMsINC Database Search


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MMsINC code: MMs02583629

Type: Neutral
Formula: C₁₇H₁₁NO₄S₂

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S

InChI:

InChI=1/C17H11NO4S2/c19-13-6-4-10(5-7-13)8-14-15(20)18(17(23)24-14)12-3-1-2-11(9-12)16(21)22/h1-9,19H,(H,21,22)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3885 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -5.66926	SlogP: 3.4962	Reactive groups: 0

Topological Properties
Globularity: 0.100479	Sterimol/B1: 2.48748	Sterimol/B2: 4.08341	Sterimol/B3: 6.10737
Sterimol/B4: 6.59862	Sterimol/L: 15.3103

Surface and Volume Properties
Accessible surface: 570.964	Positive charged surface: 267.31	Negative charged surface: 303.654	Volume: 301.375
Hydrophobic surface: 295.457	Hydrophilic surface: 275.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02583630
OTAVA-ZINC04341290