MMsINC Database Search


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MMsINC code: MMs01631337

Type: Neutral
Formula: C₁₃H₂₁N₃O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)NC(C)(C)C)ccc1

InChI:

InChI=1/C13H21N3O2S2/c1-13(2,3)15-12(19)14-10-7-6-8-11(9-10)20(17,18)16(4)5/h6-9H,1-5H3,(H2,14,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.872 kcal/mol

Physical Properties
Molecular Weight: 315.462 g/mol	logS: -3.54002	SlogP: 2.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0548867	Sterimol/B1: 2.46502	Sterimol/B2: 4.26793	Sterimol/B3: 4.80838
Sterimol/B4: 4.88054	Sterimol/L: 16.2491

Surface and Volume Properties
Accessible surface: 538.417	Positive charged surface: 355.864	Negative charged surface: 182.553	Volume: 291.875
Hydrophobic surface: 363.574	Hydrophilic surface: 174.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.