MMsINC Database Search


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MMsINC code: MMs02678500

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

s1ccnc1N(Cc1cc(OC)c(OC)cc1)C(=O)C

InChI:

InChI=1/C14H16N2O3S/c1-10(17)16(14-15-6-7-20-14)9-11-4-5-12(18-2)13(8-11)19-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9809 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.82837	SlogP: 2.9798	Reactive groups: 0

Topological Properties
Globularity: 0.100942	Sterimol/B1: 2.3238	Sterimol/B2: 3.28599	Sterimol/B3: 3.75406
Sterimol/B4: 7.84732	Sterimol/L: 13.0772

Surface and Volume Properties
Accessible surface: 499.043	Positive charged surface: 346.911	Negative charged surface: 152.132	Volume: 270.25
Hydrophobic surface: 422.315	Hydrophilic surface: 76.728

Pharmacophoric Properties
Hydrogen bond donors: 0	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.