MMsINC Database Search


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MMsINC code: MMs02960328

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

s1c2ncnc(N3CCCCC3)c2c(C)c1C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C21H24N4O3S/c1-13-17-19(25-9-5-4-6-10-25)22-12-23-21(17)29-18(13)20(26)24-15-11-14(27-2)7-8-16(15)28-3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.036 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -5.92963	SlogP: 4.25952	Reactive groups: 0

Topological Properties
Globularity: 0.0382529	Sterimol/B1: 3.7279	Sterimol/B2: 3.7535	Sterimol/B3: 5.45046
Sterimol/B4: 6.53479	Sterimol/L: 17.0065

Surface and Volume Properties
Accessible surface: 668.395	Positive charged surface: 494.089	Negative charged surface: 170.64	Volume: 381
Hydrophobic surface: 550.847	Hydrophilic surface: 117.548

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.