MMsINC Database Search


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MMsINC code: MMs02524548

Type: Neutral
Formula: C₂₁H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N(Cc1onc(n1)-c1ccccc1)C(C)C)C)c1ccccc1

InChI:

InChI=1/C21H24N4O4S/c1-16(2)25(14-19-22-21(23-29-19)17-10-6-4-7-11-17)20(26)15-24(3)30(27,28)18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6522 kcal/mol

Physical Properties
Molecular Weight: 428.513 g/mol	logS: -5.58619	SlogP: 3.0607	Reactive groups: 0

Topological Properties
Globularity: 0.174575	Sterimol/B1: 2.74392	Sterimol/B2: 4.73162	Sterimol/B3: 5.45516
Sterimol/B4: 9.64099	Sterimol/L: 15.7917

Surface and Volume Properties
Accessible surface: 670.792	Positive charged surface: 389.962	Negative charged surface: 280.83	Volume: 395.5
Hydrophobic surface: 523.983	Hydrophilic surface: 146.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.