MMsINC Database Search


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MMsINC code: MMs01631144

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2cc3[nH]ncc3cc2)ccc1

InChI:

InChI=1/C16H17N5O2S2/c1-21(2)25(22,23)14-5-3-4-12(8-14)18-16(24)19-13-7-6-11-10-17-20-15(11)9-13/h3-10H,1-2H3,(H,17,20)(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.96 kcal/mol

Physical Properties
Molecular Weight: 375.477 g/mol	logS: -4.66497	SlogP: 2.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0878078	Sterimol/B1: 2.36597	Sterimol/B2: 2.84135	Sterimol/B3: 5.39259
Sterimol/B4: 6.54171	Sterimol/L: 17.8245

Surface and Volume Properties
Accessible surface: 599.701	Positive charged surface: 378.678	Negative charged surface: 215.048	Volume: 324
Hydrophobic surface: 401.042	Hydrophilic surface: 198.659

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.