MMsINC Database Search


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MMsINC code: MMs01029805

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C17H18N4O2S/c1-11-6-12(2)20-17-16(11)21(15(23)10-24-17)9-14(22)19-8-13-4-3-5-18-7-13/h3-7H,8-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.985 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -2.86053	SlogP: 2.11494	Reactive groups: 0

Topological Properties
Globularity: 0.102003	Sterimol/B1: 2.27825	Sterimol/B2: 3.1142	Sterimol/B3: 6.26742
Sterimol/B4: 6.80006	Sterimol/L: 16.8867

Surface and Volume Properties
Accessible surface: 591.825	Positive charged surface: 389.669	Negative charged surface: 202.156	Volume: 315.875
Hydrophobic surface: 445.94	Hydrophilic surface: 145.885

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.