MMsINC Database Search


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MMsINC code: MMs01983961

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2cc(ccc2)C)C1=S

InChI:

InChI=1/C17H14N2O2S3/c1-11-4-2-5-12(8-11)18-15(20)10-19-16(21)14(24-17(19)22)9-13-6-3-7-23-13/h2-9H,10H2,1H3,(H,18,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6311 kcal/mol

Physical Properties
Molecular Weight: 374.509 g/mol	logS: -6.51497	SlogP: 3.89642	Reactive groups: 0

Topological Properties
Globularity: 0.0709984	Sterimol/B1: 2.52541	Sterimol/B2: 2.86809	Sterimol/B3: 5.73498
Sterimol/B4: 6.17071	Sterimol/L: 18.871

Surface and Volume Properties
Accessible surface: 595.129	Positive charged surface: 273.675	Negative charged surface: 321.454	Volume: 323.875
Hydrophobic surface: 429.71	Hydrophilic surface: 165.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.