MMsINC Database Search


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MMsINC code: MMs00241850

Type: Neutral
Formula: C₁₈H₂₁N₅OS

SMILES:

S(CC(=O)NC(C)(C)C)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C18H21N5OS/c1-12-5-7-13(8-6-12)23-16-14(9-21-23)17(20-11-19-16)25-10-15(24)22-18(2,3)4/h5-9,11H,10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6793 kcal/mol

Physical Properties
Molecular Weight: 355.466 g/mol	logS: -6.01361	SlogP: 3.13072	Reactive groups: 0

Topological Properties
Globularity: 0.0188301	Sterimol/B1: 3.46096	Sterimol/B2: 3.69517	Sterimol/B3: 3.8742
Sterimol/B4: 4.93519	Sterimol/L: 20.967

Surface and Volume Properties
Accessible surface: 639.446	Positive charged surface: 422.078	Negative charged surface: 211.117	Volume: 343.25
Hydrophobic surface: 464.128	Hydrophilic surface: 175.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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.