MMsINC Database Search


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MMsINC code: MMs01936088

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S₂

SMILES:

s1ccnc1NC(=O)CSc1nc(nc2CC(OCc12)(C)C)-c1ccccc1

InChI:

InChI=1/C20H20N4O2S2/c1-20(2)10-15-14(11-26-20)18(24-17(22-15)13-6-4-3-5-7-13)28-12-16(25)23-19-21-8-9-27-19/h3-9H,10-12H2,1-2H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4465 kcal/mol

Physical Properties
Molecular Weight: 412.538 g/mol	logS: -6.88127	SlogP: 4.44857	Reactive groups: 0

Topological Properties
Globularity: 0.0243818	Sterimol/B1: 2.06177	Sterimol/B2: 2.95168	Sterimol/B3: 4.40331
Sterimol/B4: 10.8026	Sterimol/L: 18.5521

Surface and Volume Properties
Accessible surface: 669.786	Positive charged surface: 400.8	Negative charged surface: 263.862	Volume: 370.875
Hydrophobic surface: 487.155	Hydrophilic surface: 182.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.