MMsINC Database Search


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MMsINC code: MMs01679098

Type: Neutral
Formula: C₂₀H₁₉N₅O₂S

SMILES:

s1cc(nc1NC(=O)CN1c2c(N=CC1=O)cccc2)-c1cc(n(C)c1C)C

InChI:

InChI=1/C20H19N5O2S/c1-12-8-14(13(2)24(12)3)16-11-28-20(22-16)23-18(26)10-25-17-7-5-4-6-15(17)21-9-19(25)27/h4-9,11H,10H2,1-3H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9523 kcal/mol

Physical Properties
Molecular Weight: 393.471 g/mol	logS: -4.61365	SlogP: 3.81224	Reactive groups: 0

Topological Properties
Globularity: 0.0678503	Sterimol/B1: 2.56293	Sterimol/B2: 4.4856	Sterimol/B3: 5.23211
Sterimol/B4: 5.79596	Sterimol/L: 19.0559

Surface and Volume Properties
Accessible surface: 657.488	Positive charged surface: 402.165	Negative charged surface: 249.759	Volume: 361.875
Hydrophobic surface: 501.954	Hydrophilic surface: 155.534

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.