MMsINC Database Search


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MMsINC code: MMs02026224

Type: Neutral
Formula: C₂₁H₂₅N₂O₂S+

SMILES:

S1CCCN2CC(O)([N+](=C12)Cc1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H25N2O2S/c1-2-25-19-11-9-18(10-12-19)21(24)16-22-13-6-14-26-20(22)23(21)15-17-7-4-3-5-8-17/h3-5,7-12,24H,2,6,13-16H2,1H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4881 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -4.93561	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.134555	Sterimol/B1: 3.21072	Sterimol/B2: 5.26237	Sterimol/B3: 5.27533
Sterimol/B4: 6.79999	Sterimol/L: 15.7827

Surface and Volume Properties
Accessible surface: 621.028	Positive charged surface: 429.898	Negative charged surface: 191.13	Volume: 363
Hydrophobic surface: 522.646	Hydrophilic surface: 98.382

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

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Ions/Tautomers related molecules: no related molecules available.