MMsINC Database Search


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MMsINC code: MMs00740700

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1cc(OCCCC)ccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2O2S/c1-2-3-13-25-18-10-5-9-17(14-18)23-20(24)15-26-19-11-4-7-16-8-6-12-22-21(16)19/h4-12,14H,2-3,13,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.976 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.08583	SlogP: 5.1445	Reactive groups: 0

Topological Properties
Globularity: 0.01438	Sterimol/B1: 2.51921	Sterimol/B2: 4.04105	Sterimol/B3: 4.10907
Sterimol/B4: 5.47729	Sterimol/L: 23.3774

Surface and Volume Properties
Accessible surface: 683.367	Positive charged surface: 437.047	Negative charged surface: 240.916	Volume: 358.375
Hydrophobic surface: 562.74	Hydrophilic surface: 120.627

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.