MMsINC Database Search


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MMsINC code: MMs02010438

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S(Cc1cccnc1)C1=NCCN1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3OS/c1-13-4-6-15(7-5-13)16(21)20-10-9-19-17(20)22-12-14-3-2-8-18-11-14/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.286 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.08746	SlogP: 3.40162	Reactive groups: 0

Topological Properties
Globularity: 0.0318541	Sterimol/B1: 3.41429	Sterimol/B2: 3.42372	Sterimol/B3: 3.80261
Sterimol/B4: 6.36523	Sterimol/L: 18.0898

Surface and Volume Properties
Accessible surface: 560.958	Positive charged surface: 378.438	Negative charged surface: 182.519	Volume: 298.125
Hydrophobic surface: 471.523	Hydrophilic surface: 89.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.