MMsINC Database Search


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MMsINC code: MMs00383091

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1nc2cccnc2n1CCOC

InChI:

InChI=1/C20H22N4O2S/c1-14-12-15-6-3-4-8-17(15)24(14)18(25)13-27-20-22-16-7-5-9-21-19(16)23(20)10-11-26-2/h3-9,14H,10-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6445 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.84481	SlogP: 3.41397	Reactive groups: 0

Topological Properties
Globularity: 0.0424484	Sterimol/B1: 2.26075	Sterimol/B2: 3.32114	Sterimol/B3: 4.62781
Sterimol/B4: 9.22821	Sterimol/L: 15.9652

Surface and Volume Properties
Accessible surface: 658.391	Positive charged surface: 458.346	Negative charged surface: 200.045	Volume: 364
Hydrophobic surface: 548.131	Hydrophilic surface: 110.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.