MMsINC Database Search


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MMsINC code: MMs00898780

Type: Neutral
Formula: C₂₄H₂₃N₃O₂S

SMILES:

s1c2ncccc2nc1-c1cccc(NC(=O)c2ccc(OCCCC)cc2)c1C

InChI:

InChI=1/C24H23N3O2S/c1-3-4-15-29-18-12-10-17(11-13-18)22(28)26-20-8-5-7-19(16(20)2)23-27-21-9-6-14-25-24(21)30-23/h5-14H,3-4,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.601 kcal/mol

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -7.48705	SlogP: 6.09792	Reactive groups: 0

Topological Properties
Globularity: 0.0120593	Sterimol/B1: 2.70891	Sterimol/B2: 3.37112	Sterimol/B3: 3.58909
Sterimol/B4: 8.43757	Sterimol/L: 22.5769

Surface and Volume Properties
Accessible surface: 729.601	Positive charged surface: 439.196	Negative charged surface: 290.405	Volume: 401
Hydrophobic surface: 628.406	Hydrophilic surface: 101.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.