MMsINC Database Search


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MMsINC code: MMs00405821

Type: Neutral
Formula: C₁₈H₂₃N₅O₂S

SMILES:

S=C(NCCCOC)NCCNc1nc2c(cc1C#N)cc(OC)cc2

InChI:

InChI=1/C18H23N5O2S/c1-24-9-3-6-21-18(26)22-8-7-20-17-14(12-19)10-13-11-15(25-2)4-5-16(13)23-17/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,23)(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2814 kcal/mol

Physical Properties
Molecular Weight: 373.481 g/mol	logS: -4.05729	SlogP: 2.02758	Reactive groups: 1

Topological Properties
Globularity: 0.006117	Sterimol/B1: 2.37476	Sterimol/B2: 2.37592	Sterimol/B3: 3.34129
Sterimol/B4: 8.41161	Sterimol/L: 23.3815

Surface and Volume Properties
Accessible surface: 698.984	Positive charged surface: 502.413	Negative charged surface: 190.889	Volume: 358.125
Hydrophobic surface: 479.515	Hydrophilic surface: 219.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.