MMsINC Database Search


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MMsINC code: MMs00787242

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)NC2CCCCC2)c1NC(=O)c1ccncc1

InChI:

InChI=1/C21H25N3O2S/c25-19(14-10-12-22-13-11-14)24-21-18(16-8-4-5-9-17(16)27-21)20(26)23-15-6-2-1-3-7-15/h10-13,15H,1-9H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8963 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.76782	SlogP: 4.33664	Reactive groups: 0

Topological Properties
Globularity: 0.0616487	Sterimol/B1: 3.23892	Sterimol/B2: 3.80471	Sterimol/B3: 6.15066
Sterimol/B4: 7.88562	Sterimol/L: 15.7722

Surface and Volume Properties
Accessible surface: 643.143	Positive charged surface: 458.899	Negative charged surface: 184.243	Volume: 366.875
Hydrophobic surface: 564.348	Hydrophilic surface: 78.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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.