MMsINC Database Search


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MMsINC code: MMs02754588

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C13H19N3O3S2/c1-4-16(5-2)21(18,19)12-8-6-11(7-9-12)15-13(20)14-10(3)17/h6-9H,4-5H2,1-3H3,(H2,14,15,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8858 kcal/mol

Physical Properties
Molecular Weight: 329.445 g/mol	logS: -3.6258	SlogP: 1.55	Reactive groups: 0

Topological Properties
Globularity: 0.0520002	Sterimol/B1: 2.43845	Sterimol/B2: 2.4701	Sterimol/B3: 5.26015
Sterimol/B4: 6.19415	Sterimol/L: 17.2019

Surface and Volume Properties
Accessible surface: 549.036	Positive charged surface: 319.594	Negative charged surface: 229.443	Volume: 294.75
Hydrophobic surface: 332.238	Hydrophilic surface: 216.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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.