MMsINC Database Search


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MMsINC code: MMs01126761

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

s1cc(nc1NC(=O)CN(C(=O)c1cccnc1)CCC)-c1ccccc1

InChI:

InChI=1/C20H20N4O2S/c1-2-11-24(19(26)16-9-6-10-21-12-16)13-18(25)23-20-22-17(14-27-20)15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.952 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.55884	SlogP: 3.696	Reactive groups: 0

Topological Properties
Globularity: 0.0615002	Sterimol/B1: 2.17756	Sterimol/B2: 3.86545	Sterimol/B3: 4.38405
Sterimol/B4: 10.6313	Sterimol/L: 17.7478

Surface and Volume Properties
Accessible surface: 649.715	Positive charged surface: 397.493	Negative charged surface: 252.222	Volume: 359.75
Hydrophobic surface: 528.156	Hydrophilic surface: 121.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.