MMsINC Database Search


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MMsINC code: MMs00449189

Type: Neutral
Formula: C₁₅H₁₈N₄OS

SMILES:

S(CCC(N)C(=O)N\N=C\c1cc2c(nccc2)cc1)C

InChI:

InChI=1/C15H18N4OS/c1-21-8-6-13(16)15(20)19-18-10-11-4-5-14-12(9-11)3-2-7-17-14/h2-5,7,9-10,13H,6,8,16H2,1H3,(H,19,20)/b18-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9833 kcal/mol

Physical Properties
Molecular Weight: 302.402 g/mol	logS: -3.2438	SlogP: 1.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0202172	Sterimol/B1: 2.406	Sterimol/B2: 2.80805	Sterimol/B3: 3.91516
Sterimol/B4: 5.86079	Sterimol/L: 19.8773

Surface and Volume Properties
Accessible surface: 583.674	Positive charged surface: 365.437	Negative charged surface: 213.01	Volume: 293.375
Hydrophobic surface: 395.854	Hydrophilic surface: 187.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.