MMsINC Database Search


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MMsINC code: MMs01663407

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2ccc(-n3nc(cc3C)C)cc2)ccc1C

InChI:

InChI=1/C21H24N4O3S/c1-14-6-9-18(13-20(14)29(27,28)24(4)5)22-21(26)17-7-10-19(11-8-17)25-16(3)12-15(2)23-25/h6-13H,1-5H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.026 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -4.20959	SlogP: 3.30016	Reactive groups: 0

Topological Properties
Globularity: 0.0201281	Sterimol/B1: 3.4178	Sterimol/B2: 3.66444	Sterimol/B3: 3.85224
Sterimol/B4: 6.40219	Sterimol/L: 20.5681

Surface and Volume Properties
Accessible surface: 687.312	Positive charged surface: 415.318	Negative charged surface: 271.994	Volume: 383.875
Hydrophobic surface: 576.597	Hydrophilic surface: 110.715

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.