MMsINC Database Search


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MMsINC code: MMs00211842

Type: Neutral
Formula: C₂₂H₂₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C22H24N4O3S/c1-15-13-14-23-21(24-15)26-30(28,29)19-11-9-18(10-12-19)25-20(27)16-5-7-17(8-6-16)22(2,3)4/h5-14H,1-4H3,(H,25,27)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1813 kcal/mol

Physical Properties
Molecular Weight: 424.525 g/mol	logS: -6.85428	SlogP: 4.13562	Reactive groups: 0

Topological Properties
Globularity: 0.045074	Sterimol/B1: 2.45534	Sterimol/B2: 2.49139	Sterimol/B3: 5.64827
Sterimol/B4: 8.6263	Sterimol/L: 20.084

Surface and Volume Properties
Accessible surface: 702.176	Positive charged surface: 412.385	Negative charged surface: 289.791	Volume: 395.25
Hydrophobic surface: 506.041	Hydrophilic surface: 196.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.