MMsINC Database Search


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MMsINC code: MMs00668221

Type: Neutral
Formula: C₁₆H₁₃NO₂S₂

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(Cc2ccc(cc2)C)C1=O

InChI:

InChI=1/C16H13NO2S2/c1-11-4-6-12(7-5-11)10-17-15(18)14(21-16(17)19)9-13-3-2-8-20-13/h2-9H,10H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2792 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -5.03316	SlogP: 4.55942	Reactive groups: 0

Topological Properties
Globularity: 0.0988163	Sterimol/B1: 2.50158	Sterimol/B2: 2.92107	Sterimol/B3: 4.83681
Sterimol/B4: 6.55136	Sterimol/L: 16.4529

Surface and Volume Properties
Accessible surface: 530.101	Positive charged surface: 254.401	Negative charged surface: 275.701	Volume: 282.5
Hydrophobic surface: 427.442	Hydrophilic surface: 102.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.