MMsINC Database Search


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MMsINC code: MMs00898736

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

s1c2ncccc2nc1-c1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.259 kcal/mol

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

Topological Properties
Globularity: 0.0140951	Sterimol/B1: 2.58509	Sterimol/B2: 4.15343	Sterimol/B3: 4.89813
Sterimol/B4: 6.70419	Sterimol/L: 24.0142

Surface and Volume Properties
Accessible surface: 715.158	Positive charged surface: 434.703	Negative charged surface: 280.455	Volume: 382
Hydrophobic surface: 600.471	Hydrophilic surface: 114.687

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.