MMsINC Database Search


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MMsINC code: MMs01211678

Type: Neutral
Formula: C₁₈H₂₂N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C18H22N4OS/c1-12-10-16(22(2)3)21-18(19-12)24-11-13-4-6-14(7-5-13)17(23)20-15-8-9-15/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2638 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -4.92935	SlogP: 3.30192	Reactive groups: 0

Topological Properties
Globularity: 0.0364996	Sterimol/B1: 2.06511	Sterimol/B2: 2.69585	Sterimol/B3: 4.91347
Sterimol/B4: 8.0263	Sterimol/L: 20.6247

Surface and Volume Properties
Accessible surface: 653.456	Positive charged surface: 447.705	Negative charged surface: 205.751	Volume: 340.625
Hydrophobic surface: 504.45	Hydrophilic surface: 149.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.