MMsINC Database Search


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MMsINC code: MMs03011916

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(Cc1c2c(oc1C(=O)Nc1ccc(OC)nc1)cccc2)C

InChI:

InChI=1/C17H16N2O3S/c1-21-15-8-7-11(9-18-15)19-17(20)16-13(10-23-2)12-5-3-4-6-14(12)22-16/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.844 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.02206	SlogP: 4.2181	Reactive groups: 0

Topological Properties
Globularity: 0.018057	Sterimol/B1: 2.48279	Sterimol/B2: 3.4869	Sterimol/B3: 4.77798
Sterimol/B4: 7.1981	Sterimol/L: 18.0955

Surface and Volume Properties
Accessible surface: 588.638	Positive charged surface: 389.981	Negative charged surface: 193.835	Volume: 303.875
Hydrophobic surface: 486.477	Hydrophilic surface: 102.161

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.