MMsINC Database Search


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MMsINC code: MMs01511998

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

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

InChI:

InChI=1/C16H20N4O3S/c1-4-17-15(23)19-13(21)9-24-16-18-12-8-6-5-7-11(12)14(22)20(16)10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,17,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2214 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -4.51603	SlogP: 2.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0243353	Sterimol/B1: 3.62421	Sterimol/B2: 3.62458	Sterimol/B3: 5.91242
Sterimol/B4: 6.09107	Sterimol/L: 18.1951

Surface and Volume Properties
Accessible surface: 614.344	Positive charged surface: 399.691	Negative charged surface: 214.653	Volume: 318.625
Hydrophobic surface: 397.008	Hydrophilic surface: 217.336

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.