MMsINC Database Search


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MMsINC code: MMs01600815

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

s1c2c(nc1COC(=O)c1cc(OC)ccc1OC)cccc2

InChI:

InChI=1/C17H15NO4S/c1-20-11-7-8-14(21-2)12(9-11)17(19)22-10-16-18-13-5-3-4-6-15(13)23-16/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0836 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.1522	SlogP: 3.9369	Reactive groups: 0

Topological Properties
Globularity: 0.0398946	Sterimol/B1: 2.52594	Sterimol/B2: 3.88829	Sterimol/B3: 4.01816
Sterimol/B4: 9.25427	Sterimol/L: 16.3309

Surface and Volume Properties
Accessible surface: 591.843	Positive charged surface: 384.596	Negative charged surface: 207.247	Volume: 297.375
Hydrophobic surface: 517.949	Hydrophilic surface: 73.894

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.