MMsINC Database Search


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MMsINC code: MMs02135072

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

s1c2c(cc1C(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C18H17N3OS/c22-18(16-13-14-5-1-2-6-15(14)23-16)21-11-9-20(10-12-21)17-7-3-4-8-19-17/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.524 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -4.00208	SlogP: 3.2587	Reactive groups: 0

Topological Properties
Globularity: 0.0630382	Sterimol/B1: 3.00016	Sterimol/B2: 3.94852	Sterimol/B3: 4.62987
Sterimol/B4: 5.95762	Sterimol/L: 17.0473

Surface and Volume Properties
Accessible surface: 560.137	Positive charged surface: 349.074	Negative charged surface: 205.249	Volume: 303.375
Hydrophobic surface: 503.994	Hydrophilic surface: 56.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.