MMsINC Database Search


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MMsINC code: MMs01701808

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

s1cc(nc1NC(=O)c1ncccc1)-c1ccc(cc1)CCC

InChI:

InChI=1/C18H17N3OS/c1-2-5-13-7-9-14(10-8-13)16-12-23-18(20-16)21-17(22)15-6-3-4-11-19-15/h3-4,6-12H,2,5H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0043 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -5.62056	SlogP: 4.40987	Reactive groups: 0

Topological Properties
Globularity: 0.0106147	Sterimol/B1: 2.47154	Sterimol/B2: 3.35333	Sterimol/B3: 3.51615
Sterimol/B4: 6.00934	Sterimol/L: 20.243

Surface and Volume Properties
Accessible surface: 592.936	Positive charged surface: 356.039	Negative charged surface: 236.897	Volume: 313.375
Hydrophobic surface: 488.625	Hydrophilic surface: 104.311

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.