MMsINC Database Search


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MMsINC code: MMs01647251

Type: Neutral
Formula: C₁₃H₁₉N₃O₅S

SMILES:

S1(=O)(=O)CC(NC(=O)CN(C(=O)c2noc(c2)C)CC)CC1

InChI:

InChI=1/C13H19N3O5S/c1-3-16(13(18)11-6-9(2)21-15-11)7-12(17)14-10-4-5-22(19,20)8-10/h6,10H,3-5,7-8H2,1-2H3,(H,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9044 kcal/mol

Physical Properties
Molecular Weight: 329.377 g/mol	logS: -1.49924	SlogP: -0.25158	Reactive groups: 0

Topological Properties
Globularity: 0.087278	Sterimol/B1: 2.50696	Sterimol/B2: 2.83333	Sterimol/B3: 4.5343
Sterimol/B4: 10.2682	Sterimol/L: 13.5543

Surface and Volume Properties
Accessible surface: 558.381	Positive charged surface: 329.588	Negative charged surface: 228.793	Volume: 284.375
Hydrophobic surface: 387.03	Hydrophilic surface: 171.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.