MMsINC Database Search


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MMsINC code: MMs01197472

Type: Neutral
Formula: C₂₅H₃₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C25H36N2O2S/c1-4-5-6-10-15-24(28)26(17-21(2)3)20-25(29)27(19-23-14-11-16-30-23)18-22-12-8-7-9-13-22/h7-9,11-14,16,21H,4-6,10,15,17-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2459 kcal/mol

Physical Properties
Molecular Weight: 428.641 g/mol	logS: -6.06693	SlogP: 6.2647	Reactive groups: 0

Topological Properties
Globularity: 0.157048	Sterimol/B1: 3.11046	Sterimol/B2: 5.98472	Sterimol/B3: 6.96203
Sterimol/B4: 7.47661	Sterimol/L: 19.9346

Surface and Volume Properties
Accessible surface: 767.722	Positive charged surface: 501.127	Negative charged surface: 266.595	Volume: 453.625
Hydrophobic surface: 661.617	Hydrophilic surface: 106.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.