MMsINC Database Search


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MMsINC code: MMs03876920

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccc(cc1)CCCC)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C23H23N3OS/c1-3-4-7-16-10-12-17(13-11-16)24-23(27)21-15-14-20(28-21)22-25-18-8-5-6-9-19(18)26(22)2/h5-6,8-15H,3-4,7H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6028 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -8.14929	SlogP: 6.25587	Reactive groups: 0

Topological Properties
Globularity: 0.015414	Sterimol/B1: 2.48921	Sterimol/B2: 4.1365	Sterimol/B3: 4.58078
Sterimol/B4: 4.86085	Sterimol/L: 24.0546

Surface and Volume Properties
Accessible surface: 703.499	Positive charged surface: 429.944	Negative charged surface: 273.556	Volume: 382.75
Hydrophobic surface: 618.105	Hydrophilic surface: 85.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.