MMsINC Database Search


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MMsINC code: MMs01253101

Type: Neutral
Formula: C₁₇H₁₅NO₅S

SMILES:

S(C)c1ncccc1C(OCC(=O)c1cc2OCCOc2cc1)=O

InChI:

InChI=1/C17H15NO5S/c1-24-16-12(3-2-6-18-16)17(20)23-10-13(19)11-4-5-14-15(9-11)22-8-7-21-14/h2-6,9H,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0353 kcal/mol

Physical Properties
Molecular Weight: 345.375 g/mol	logS: -4.18998	SlogP: 2.6144	Reactive groups: 0

Topological Properties
Globularity: 0.00746965	Sterimol/B1: 2.56191	Sterimol/B2: 2.87062	Sterimol/B3: 2.96791
Sterimol/B4: 7.39858	Sterimol/L: 18.5026

Surface and Volume Properties
Accessible surface: 579.214	Positive charged surface: 384.571	Negative charged surface: 194.643	Volume: 307.5
Hydrophobic surface: 455.803	Hydrophilic surface: 123.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.