MMsINC Database Search


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MMsINC code: MMs02003708

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

s1c2ncnc(N3CCCCC3)c2c(C)c1C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C20H20N4O3S/c1-12-16-18(24-7-3-2-4-8-24)21-10-22-20(16)28-17(12)19(25)23-13-5-6-14-15(9-13)27-11-26-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.894 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.78397	SlogP: 3.97102	Reactive groups: 0

Topological Properties
Globularity: 0.0411278	Sterimol/B1: 3.68324	Sterimol/B2: 3.75468	Sterimol/B3: 4.06455
Sterimol/B4: 6.44758	Sterimol/L: 17.415

Surface and Volume Properties
Accessible surface: 625.22	Positive charged surface: 421.556	Negative charged surface: 200.003	Volume: 358.375
Hydrophobic surface: 462.831	Hydrophilic surface: 162.389

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.