MMsINC Database Search


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MMsINC code: MMs02939589

Type: Neutral
Formula: C₁₃H₂₁N₃O₃S₂

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=S)NCCCOC)cc1

InChI:

InChI=1/C13H21N3O3S2/c1-3-15-21(17,18)12-7-5-11(6-8-12)16-13(20)14-9-4-10-19-2/h5-8,15H,3-4,9-10H2,1-2H3,(H2,14,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6135 kcal/mol

Physical Properties
Molecular Weight: 331.461 g/mol	logS: -3.15443	SlogP: 1.3077	Reactive groups: 0

Topological Properties
Globularity: 0.0313736	Sterimol/B1: 2.48646	Sterimol/B2: 2.56312	Sterimol/B3: 5.22324
Sterimol/B4: 5.50033	Sterimol/L: 20.8507

Surface and Volume Properties
Accessible surface: 600.59	Positive charged surface: 405.971	Negative charged surface: 194.619	Volume: 304.25
Hydrophobic surface: 394.255	Hydrophilic surface: 206.335

Pharmacophoric Properties
Hydrogen bond donors: 3	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.