MMsINC Database Search


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MMsINC code: MMs01161836

Type: Neutral
Formula: C₂₄H₂₇N₃OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCCCCC)c1nnc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H27N3OS/c1-3-4-5-16-25-24(28)21-12-8-19(9-13-21)17-29-23-15-14-22(26-27-23)20-10-6-18(2)7-11-20/h6-15H,3-5,16-17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9721 kcal/mol

Physical Properties
Molecular Weight: 405.566 g/mol	logS: -7.79477	SlogP: 5.93072	Reactive groups: 0

Topological Properties
Globularity: 0.0213621	Sterimol/B1: 2.44559	Sterimol/B2: 4.09424	Sterimol/B3: 4.51961
Sterimol/B4: 6.4182	Sterimol/L: 26.9789

Surface and Volume Properties
Accessible surface: 768.294	Positive charged surface: 460.339	Negative charged surface: 302.498	Volume: 409.25
Hydrophobic surface: 628.697	Hydrophilic surface: 139.597

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.