MMsINC Database Search


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MMsINC code: MMs02232039

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S(CCC(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6828 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.34547	SlogP: 2.8207	Reactive groups: 1

Topological Properties
Globularity: 0.0326125	Sterimol/B1: 2.53004	Sterimol/B2: 3.99722	Sterimol/B3: 3.99812
Sterimol/B4: 8.13889	Sterimol/L: 19.1214

Surface and Volume Properties
Accessible surface: 661.243	Positive charged surface: 384.21	Negative charged surface: 277.033	Volume: 347
Hydrophobic surface: 476.912	Hydrophilic surface: 184.331

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.