MMsINC Database Search


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MMsINC code: MMs00110790

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O2S/c1-11(21)12-6-8-13(9-7-12)18-16(22)10-23-17-19-14-4-2-3-5-15(14)20-17/h2-9H,10H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7087 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.73642	SlogP: 3.4963	Reactive groups: 0

Topological Properties
Globularity: 0.00895851	Sterimol/B1: 2.52857	Sterimol/B2: 2.97244	Sterimol/B3: 3.58323
Sterimol/B4: 4.27858	Sterimol/L: 20.9197

Surface and Volume Properties
Accessible surface: 588.724	Positive charged surface: 329.833	Negative charged surface: 258.891	Volume: 299.75
Hydrophobic surface: 414.164	Hydrophilic surface: 174.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.