MMsINC Database Search


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MMsINC code: MMs00170088

Type: Neutral
Formula: C₂₂H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H20N4O3S/c1-15-11-12-26-14-21(24-22(26)13-15)17-3-5-19(6-4-17)25-30(28,29)20-9-7-18(8-10-20)23-16(2)27/h3-14,25H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0914 kcal/mol

Physical Properties
Molecular Weight: 420.493 g/mol	logS: -5.21259	SlogP: 4.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0809245	Sterimol/B1: 2.9469	Sterimol/B2: 4.99234	Sterimol/B3: 5.17719
Sterimol/B4: 7.65494	Sterimol/L: 17.5103

Surface and Volume Properties
Accessible surface: 689.521	Positive charged surface: 374.739	Negative charged surface: 314.782	Volume: 381
Hydrophobic surface: 529.49	Hydrophilic surface: 160.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.