MMsINC Database Search


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MMsINC code: MMs00035264

Type: Neutral
Formula: C₁₅H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(O)cc1)C

InChI:

InChI=1/C15H19N3O5S/c1-24(22,23)17-6-7-18-13(9-17)14(20)16-12(15(18)21)8-10-2-4-11(19)5-3-10/h2-5,12-13,19H,6-9H2,1H3,(H,16,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.563 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -1.47883	SlogP: -1.09453	Reactive groups: 0

Topological Properties
Globularity: 0.0777105	Sterimol/B1: 2.22903	Sterimol/B2: 2.36937	Sterimol/B3: 5.14957
Sterimol/B4: 6.0496	Sterimol/L: 16.9608

Surface and Volume Properties
Accessible surface: 544.506	Positive charged surface: 327.897	Negative charged surface: 216.609	Volume: 299.25
Hydrophobic surface: 350.015	Hydrophilic surface: 194.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.