MMsINC Database Search


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MMsINC code: MMs01474249

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c2c(nc1COC(=O)COc1cc3CCCc3cc1)cccc2

InChI:

InChI=1/C19H17NO3S/c21-19(12-22-15-9-8-13-4-3-5-14(13)10-15)23-11-18-20-16-6-1-2-7-17(16)24-18/h1-2,6-10H,3-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7559 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.48928	SlogP: 4.17354	Reactive groups: 1

Topological Properties
Globularity: 0.0251451	Sterimol/B1: 3.02368	Sterimol/B2: 3.07272	Sterimol/B3: 4.81256
Sterimol/B4: 5.40863	Sterimol/L: 20.8565

Surface and Volume Properties
Accessible surface: 626.78	Positive charged surface: 369.203	Negative charged surface: 257.577	Volume: 318.25
Hydrophobic surface: 545.569	Hydrophilic surface: 81.211

Pharmacophoric Properties
Hydrogen bond donors: 0	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.