MMsINC Database Search


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MMsINC code: MMs00167015

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCC(CC1)C(=O)N)C)-c1ccccc1

InChI:

InChI=1/C19H20N4O2S/c1-12-15-11-16(18(25)22-9-7-13(8-10-22)17(20)24)26-19(15)23(21-12)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.256 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.89759	SlogP: 2.73292	Reactive groups: 0

Topological Properties
Globularity: 0.0677089	Sterimol/B1: 2.19758	Sterimol/B2: 2.5395	Sterimol/B3: 5.24882
Sterimol/B4: 9.63002	Sterimol/L: 16.7315

Surface and Volume Properties
Accessible surface: 616.267	Positive charged surface: 362.096	Negative charged surface: 249.05	Volume: 339.125
Hydrophobic surface: 471.709	Hydrophilic surface: 144.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.