MMsINC Database Search


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MMsINC code: MMs01328693

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

s1cccc1CNC(=O)COC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C16H17NO5S/c1-20-12-6-3-7-13(21-2)15(12)16(19)22-10-14(18)17-9-11-5-4-8-23-11/h3-8H,9-10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9307 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.61451	SlogP: 2.5049	Reactive groups: 0

Topological Properties
Globularity: 0.033307	Sterimol/B1: 2.37001	Sterimol/B2: 3.43428	Sterimol/B3: 3.77669
Sterimol/B4: 9.50305	Sterimol/L: 18.1995

Surface and Volume Properties
Accessible surface: 615.891	Positive charged surface: 392.8	Negative charged surface: 223.092	Volume: 305.25
Hydrophobic surface: 514.082	Hydrophilic surface: 101.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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.