MMsINC Database Search


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MMsINC code: MMs01148105

Type: Neutral
Formula: C₂₃H₃₂N₂O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)CCCC

InChI:

InChI=1/C23H32N2O2S/c1-4-6-14-22(26)25(19(3)5-2)18-23(27)24(17-21-13-10-15-28-21)16-20-11-8-7-9-12-20/h7-13,15,19H,4-6,14,16-18H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5335 kcal/mol

Physical Properties
Molecular Weight: 400.587 g/mol	logS: -5.16193	SlogP: 5.627	Reactive groups: 0

Topological Properties
Globularity: 0.194441	Sterimol/B1: 2.50778	Sterimol/B2: 5.75374	Sterimol/B3: 6.63128
Sterimol/B4: 8.00872	Sterimol/L: 16.6117

Surface and Volume Properties
Accessible surface: 683.966	Positive charged surface: 439.119	Negative charged surface: 244.847	Volume: 417.75
Hydrophobic surface: 586.399	Hydrophilic surface: 97.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.