MMsINC Database Search


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MMsINC code: MMs02221003

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S=C(N(CCCO)c1ccccc1OC)Nc1ccccc1

InChI:

InChI=1/C17H20N2O2S/c1-21-16-11-6-5-10-15(16)19(12-7-13-20)17(22)18-14-8-3-2-4-9-14/h2-6,8-11,20H,7,12-13H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.068 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.64925	SlogP: 3.281	Reactive groups: 0

Topological Properties
Globularity: 0.233092	Sterimol/B1: 2.33336	Sterimol/B2: 3.93319	Sterimol/B3: 7.05654
Sterimol/B4: 7.30573	Sterimol/L: 14.1591

Surface and Volume Properties
Accessible surface: 568.591	Positive charged surface: 371.822	Negative charged surface: 196.769	Volume: 310.375
Hydrophobic surface: 469.285	Hydrophilic surface: 99.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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.