MMsINC Database Search


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MMsINC code: MMs01322332

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

s1c2c(nc1C)cc(cc2)COC(=O)c1ccccc1OC

InChI:

InChI=1/C17H15NO3S/c1-11-18-14-9-12(7-8-16(14)22-11)10-21-17(19)13-5-3-4-6-15(13)20-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8321 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.26229	SlogP: 4.23672	Reactive groups: 0

Topological Properties
Globularity: 0.0643962	Sterimol/B1: 2.26837	Sterimol/B2: 3.71491	Sterimol/B3: 5.25537
Sterimol/B4: 5.67987	Sterimol/L: 17.2632

Surface and Volume Properties
Accessible surface: 573.697	Positive charged surface: 355.166	Negative charged surface: 218.532	Volume: 291
Hydrophobic surface: 509.563	Hydrophilic surface: 64.134

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.