MMsINC Database Search


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MMsINC code: MMs00233896

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

s1cc(nc1NC(=O)c1ncccc1)-c1cc2CCN(c2cc1)C(=O)C(C)C

InChI:

InChI=1/C21H20N4O2S/c1-13(2)20(27)25-10-8-15-11-14(6-7-18(15)25)17-12-28-21(23-17)24-19(26)16-5-3-4-9-22-16/h3-7,9,11-13H,8,10H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6512 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -4.80707	SlogP: 4.00247	Reactive groups: 0

Topological Properties
Globularity: 0.0118624	Sterimol/B1: 2.00526	Sterimol/B2: 3.99427	Sterimol/B3: 4.62645
Sterimol/B4: 5.68373	Sterimol/L: 22.0229

Surface and Volume Properties
Accessible surface: 665.913	Positive charged surface: 410.835	Negative charged surface: 255.078	Volume: 365.875
Hydrophobic surface: 524.587	Hydrophilic surface: 141.326

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.