MMsINC Database Search


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MMsINC code: MMs00636293

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S=C(Nc1cc2OC(=O)C=C(c2cc1)C)N1CCCC1

InChI:

InChI=1/C15H16N2O2S/c1-10-8-14(18)19-13-9-11(4-5-12(10)13)16-15(20)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2513 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -5.04468	SlogP: 2.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0321543	Sterimol/B1: 2.93105	Sterimol/B2: 3.35717	Sterimol/B3: 3.51957
Sterimol/B4: 6.3307	Sterimol/L: 15.7025

Surface and Volume Properties
Accessible surface: 512.772	Positive charged surface: 315.181	Negative charged surface: 197.591	Volume: 269.5
Hydrophobic surface: 383.262	Hydrophilic surface: 129.51

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.