MMsINC Database Search


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MMsINC code: MMs01679040

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(C(C(=O)NC(=O)NC)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C14H16N4O3S/c1-8(11(19)17-13(21)15-2)22-14-16-10-7-5-4-6-9(10)12(20)18(14)3/h4-8H,1-3H3,(H2,15,17,19,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5856 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -3.86161	SlogP: 1.337	Reactive groups: 0

Topological Properties
Globularity: 0.0293406	Sterimol/B1: 2.33209	Sterimol/B2: 4.17873	Sterimol/B3: 4.96164
Sterimol/B4: 5.7549	Sterimol/L: 16.9709

Surface and Volume Properties
Accessible surface: 545.499	Positive charged surface: 369.426	Negative charged surface: 176.074	Volume: 284.875
Hydrophobic surface: 364.848	Hydrophilic surface: 180.651

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.