MMsINC Database Search


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MMsINC code: MMs02815965

Type: Neutral
Formula: C₁₂H₁₈N₄O₂S

SMILES:

S(CCCC)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C12H18N4O2S/c1-5-6-7-19-11-13-9-8(14(11)2)10(17)16(4)12(18)15(9)3/h5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.2323 kcal/mol

Physical Properties
Molecular Weight: 282.368 g/mol	logS: -3.35567	SlogP: 2.3133	Reactive groups: 0

Topological Properties
Globularity: 0.01884	Sterimol/B1: 2.51505	Sterimol/B2: 2.5153	Sterimol/B3: 4.67544
Sterimol/B4: 5.56854	Sterimol/L: 16.2593

Surface and Volume Properties
Accessible surface: 523.665	Positive charged surface: 410.521	Negative charged surface: 113.144	Volume: 266.125
Hydrophobic surface: 374.812	Hydrophilic surface: 148.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.