MMsINC Database Search


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MMsINC code: MMs01758066

Type: Neutral
Formula: C₂₁H₂₀N₆OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C21H20N6OS/c1-26(2)16-10-8-15(9-11-16)25-19(28)13-29-21-18-12-24-27(20(18)22-14-23-21)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.284 kcal/mol

Physical Properties
Molecular Weight: 404.498 g/mol	logS: -6.30933	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0073536	Sterimol/B1: 2.12684	Sterimol/B2: 2.54086	Sterimol/B3: 3.10829
Sterimol/B4: 6.39326	Sterimol/L: 23.7743

Surface and Volume Properties
Accessible surface: 690.044	Positive charged surface: 470.043	Negative charged surface: 214.444	Volume: 379.125
Hydrophobic surface: 554.422	Hydrophilic surface: 135.622

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.