MMsINC Database Search


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MMsINC code: MMs01604655

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(C(C(=O)N)C)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-13(17(19)22)23-18-20-12-16(14-8-4-2-5-9-14)21(18)15-10-6-3-7-11-15/h2-13H,1H3,(H2,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.946 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -6.33106	SlogP: 3.5052	Reactive groups: 0

Topological Properties
Globularity: 0.062999	Sterimol/B1: 2.41225	Sterimol/B2: 3.97115	Sterimol/B3: 4.52831
Sterimol/B4: 7.55566	Sterimol/L: 16.0805

Surface and Volume Properties
Accessible surface: 554.559	Positive charged surface: 329.855	Negative charged surface: 224.705	Volume: 307.75
Hydrophobic surface: 400.361	Hydrophilic surface: 154.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.