MMsINC Database Search


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MMsINC code: MMs01676274

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(Cc1occc1)CCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H16N2O2S/c20-17(18-9-11-22-12-14-5-3-10-21-14)16-8-7-13-4-1-2-6-15(13)19-16/h1-8,10H,9,11-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9017 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.78382	SlogP: 3.7574	Reactive groups: 0

Topological Properties
Globularity: 0.0152568	Sterimol/B1: 3.0304	Sterimol/B2: 3.43345	Sterimol/B3: 3.45704
Sterimol/B4: 6.20556	Sterimol/L: 19.929

Surface and Volume Properties
Accessible surface: 592.096	Positive charged surface: 324.59	Negative charged surface: 261.971	Volume: 299.25
Hydrophobic surface: 475.626	Hydrophilic surface: 116.47

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.