MMsINC Database Search


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MMsINC code: MMs00170091

Type: Neutral
Formula: C₂₂H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H20N4O3S/c1-15-5-4-12-26-14-21(24-22(15)26)17-6-3-7-19(13-17)25-30(28,29)20-10-8-18(9-11-20)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)=81.2842 kcal/mol

Physical Properties
Molecular Weight: 420.493 g/mol	logS: -4.89914	SlogP: 4.1969	Reactive groups: 0

Topological Properties
Globularity: 0.141594	Sterimol/B1: 2.40655	Sterimol/B2: 3.93743	Sterimol/B3: 6.09068
Sterimol/B4: 8.3176	Sterimol/L: 17.0143

Surface and Volume Properties
Accessible surface: 688.427	Positive charged surface: 378.599	Negative charged surface: 309.829	Volume: 384.625
Hydrophobic surface: 533.898	Hydrophilic surface: 154.529

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.