MMsINC Database Search


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MMsINC code: MMs00701749

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

S1\C(=C/c2c3c(ccc2OCC#C)cccc3)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C21H17NO5S/c1-3-11-27-17-10-9-14-7-5-6-8-15(14)16(17)12-18-20(24)22(21(25)28-18)13-19(23)26-4-2/h1,5-10,12H,4,11,13H2,2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5667 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -6.56696	SlogP: 3.45121	Reactive groups: 1

Topological Properties
Globularity: 0.081427	Sterimol/B1: 2.28574	Sterimol/B2: 3.6796	Sterimol/B3: 5.55223
Sterimol/B4: 6.83352	Sterimol/L: 17.3558

Surface and Volume Properties
Accessible surface: 604.153	Positive charged surface: 322.899	Negative charged surface: 270.66	Volume: 358.625
Hydrophobic surface: 432.103	Hydrophilic surface: 172.05

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.