MMsINC Database Search


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MMsINC code: MMs03178819

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCC=C)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C16H17N3O3S/c1-2-12-17-23(21,22)15-10-8-14(9-11-15)19-16(20)18-13-6-4-3-5-7-13/h2-11,17H,1,12H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0681 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.58626	SlogP: 2.7949	Reactive groups: 0

Topological Properties
Globularity: 0.0639262	Sterimol/B1: 2.38398	Sterimol/B2: 2.45539	Sterimol/B3: 5.64035
Sterimol/B4: 7.01498	Sterimol/L: 17.5142

Surface and Volume Properties
Accessible surface: 590.14	Positive charged surface: 322.783	Negative charged surface: 267.358	Volume: 302.75
Hydrophobic surface: 389.022	Hydrophilic surface: 201.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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.