MMsINC Database Search


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MMsINC code: MMs02003775

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

s1c2ncccc2nc1-c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C23H21N3O2S/c1-2-3-15-28-19-12-8-16(9-13-19)21(27)25-18-10-6-17(7-11-18)22-26-20-5-4-14-24-23(20)29-22/h4-14H,2-3,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.054 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -7.32658	SlogP: 5.7895	Reactive groups: 0

Topological Properties
Globularity: 0.00853837	Sterimol/B1: 2.45887	Sterimol/B2: 3.34331	Sterimol/B3: 3.40833
Sterimol/B4: 5.3515	Sterimol/L: 25.5396

Surface and Volume Properties
Accessible surface: 712.997	Positive charged surface: 431.169	Negative charged surface: 281.828	Volume: 386.625
Hydrophobic surface: 599.313	Hydrophilic surface: 113.684

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.