MMsINC Database Search


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MMsINC code: MMs01078512

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N(CCOc2ccccc2)C1=O

InChI:

InChI=1/C20H17NO5S/c1-25-19(23)15-9-7-14(8-10-15)13-17-18(22)21(20(24)27-17)11-12-26-16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2001 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.21112	SlogP: 3.5885	Reactive groups: 0

Topological Properties
Globularity: 0.0481562	Sterimol/B1: 3.84722	Sterimol/B2: 3.89222	Sterimol/B3: 4.68164
Sterimol/B4: 6.49292	Sterimol/L: 19.4375

Surface and Volume Properties
Accessible surface: 643.809	Positive charged surface: 375.323	Negative charged surface: 268.486	Volume: 344.25
Hydrophobic surface: 504.175	Hydrophilic surface: 139.634

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.