MMsINC Database Search


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MMsINC code: MMs01759458

Type: Neutral
Formula: C₁₇H₁₃NO₂S₂

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(c2ccccc2)C1=S

InChI:

InChI=1/C17H13NO2S2/c1-20-14-10-6-5-7-12(14)11-15-16(19)18(17(21)22-15)13-8-3-2-4-9-13/h2-11H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.532 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -6.11219	SlogP: 4.101	Reactive groups: 0

Topological Properties
Globularity: 0.0412218	Sterimol/B1: 2.56635	Sterimol/B2: 3.61337	Sterimol/B3: 3.6173
Sterimol/B4: 7.61469	Sterimol/L: 16.1089

Surface and Volume Properties
Accessible surface: 547.153	Positive charged surface: 286.364	Negative charged surface: 260.788	Volume: 294.875
Hydrophobic surface: 416.53	Hydrophilic surface: 130.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.