MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01432774

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(CCN1C(=O)C(NC1=O)(CCC)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2S/c1-3-13-21(17-7-5-4-6-8-17)19(24)23(20(25)22-21)14-15-26-18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3,(H,22,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6695 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.13625	SlogP: 4.64602	Reactive groups: 0

Topological Properties
Globularity: 0.0518061	Sterimol/B1: 2.54087	Sterimol/B2: 3.16653	Sterimol/B3: 4.64739
Sterimol/B4: 9.09336	Sterimol/L: 17.9445

Surface and Volume Properties
Accessible surface: 649.328	Positive charged surface: 367.402	Negative charged surface: 281.926	Volume: 362.875
Hydrophobic surface: 518.791	Hydrophilic surface: 130.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.