MMsINC Database Search


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MMsINC code: MMs02609889

Type: Neutral
Formula: C₂₁H₁₇N₅O₃S

SMILES:

S(=O)(=O)(NC(=O)n1nc(c(c1)-c1ncncc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H17N5O3S/c1-15-7-9-17(10-8-15)30(28,29)25-21(27)26-13-18(19-11-12-22-14-23-19)20(24-26)16-5-3-2-4-6-16/h2-14H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3464 kcal/mol

Physical Properties
Molecular Weight: 419.465 g/mol	logS: -6.15755	SlogP: 3.26212	Reactive groups: 0

Topological Properties
Globularity: 0.0876595	Sterimol/B1: 2.39769	Sterimol/B2: 5.82664	Sterimol/B3: 6.36205
Sterimol/B4: 7.24673	Sterimol/L: 17.4991

Surface and Volume Properties
Accessible surface: 668.286	Positive charged surface: 373.346	Negative charged surface: 294.94	Volume: 371.25
Hydrophobic surface: 482.497	Hydrophilic surface: 185.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.