MMsINC Database Search


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MMsINC code: MMs01679107

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)N)c(OCc2c(noc2C)C)cc1

InChI:

InChI=1/C17H21N3O5S/c1-11-15(12(2)25-19-11)10-24-16-6-5-13(9-14(16)17(18)21)26(22,23)20-7-3-4-8-20/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3673 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -3.19435	SlogP: 2.02024	Reactive groups: 0

Topological Properties
Globularity: 0.133354	Sterimol/B1: 2.46151	Sterimol/B2: 2.48632	Sterimol/B3: 6.48509
Sterimol/B4: 7.61958	Sterimol/L: 16.4217

Surface and Volume Properties
Accessible surface: 618.665	Positive charged surface: 378.558	Negative charged surface: 240.106	Volume: 336
Hydrophobic surface: 435.053	Hydrophilic surface: 183.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.