MMsINC Database Search


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MMsINC code: MMs02819040

Type: Neutral
Formula: C₁₀H₁₄N₄O₂S

SMILES:

S(CCC)c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C10H14N4O2S/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4-5H2,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.2448 kcal/mol

Physical Properties
Molecular Weight: 254.314 g/mol	logS: -2.94644	SlogP: 1.5536	Reactive groups: 0

Topological Properties
Globularity: 0.0184698	Sterimol/B1: 2.37455	Sterimol/B2: 2.51302	Sterimol/B3: 4.00532
Sterimol/B4: 5.02417	Sterimol/L: 15.2141

Surface and Volume Properties
Accessible surface: 473.5	Positive charged surface: 346.02	Negative charged surface: 127.48	Volume: 227.125
Hydrophobic surface: 280.269	Hydrophilic surface: 193.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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.