MMsINC Database Search


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MMsINC code: MMs01028849

Type: Neutral
Formula: C₁₆H₂₁N₃O₅S

SMILES:

S1(=O)(=O)N=C(C=C(N1C)C(=O)NC(CO)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H21N3O5S/c1-16(2,10-20)17-15(21)14-9-13(18-25(22,23)19(14)3)11-5-7-12(24-4)8-6-11/h5-9,20H,10H2,1-4H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3812 kcal/mol

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -3.17556	SlogP: 0.4455	Reactive groups: 0

Topological Properties
Globularity: 0.0540987	Sterimol/B1: 2.26107	Sterimol/B2: 4.69489	Sterimol/B3: 5.17178
Sterimol/B4: 8.02878	Sterimol/L: 15.3866

Surface and Volume Properties
Accessible surface: 602.758	Positive charged surface: 393.386	Negative charged surface: 209.372	Volume: 324
Hydrophobic surface: 408.884	Hydrophilic surface: 193.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.