MMsINC Database Search


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MMsINC code: MMs01117518

Type: Neutral
Formula: C₁₈H₁₇NO₅S

SMILES:

S1CC(NC1c1cc(OC)c(OC(=O)c2ccccc2)cc1)C(O)=O

InChI:

InChI=1/C18H17NO5S/c1-23-15-9-12(16-19-13(10-25-16)17(20)21)7-8-14(15)24-18(22)11-5-3-2-4-6-11/h2-9,13,16,19H,10H2,1H3,(H,20,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.001 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -4.30711	SlogP: 2.7981	Reactive groups: 0

Topological Properties
Globularity: 0.0542436	Sterimol/B1: 2.19323	Sterimol/B2: 3.28995	Sterimol/B3: 4.27389
Sterimol/B4: 7.71701	Sterimol/L: 19.1129

Surface and Volume Properties
Accessible surface: 615.73	Positive charged surface: 375.687	Negative charged surface: 240.043	Volume: 320
Hydrophobic surface: 434	Hydrophilic surface: 181.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01117519
CHEMSTAR-ZINC04553712