MMsINC Database Search


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MMsINC code: MMs02141108

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1ccc(C)c1CNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-11-8-9-22-14(11)10-18-17(20)15-12(2)21-19-16(15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9188 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.62097	SlogP: 4.21634	Reactive groups: 0

Topological Properties
Globularity: 0.0671449	Sterimol/B1: 3.40527	Sterimol/B2: 3.61267	Sterimol/B3: 5.77183
Sterimol/B4: 5.81138	Sterimol/L: 14.6779

Surface and Volume Properties
Accessible surface: 546.576	Positive charged surface: 258.546	Negative charged surface: 288.03	Volume: 297.125
Hydrophobic surface: 477.303	Hydrophilic surface: 69.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.