MMsINC Database Search


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MMsINC code: MMs01031333

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(CC)c1cc(ccc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N2O2S/c1-3-25(21-14-10-11-19(2)17-21)23(20-12-6-4-7-13-20)18-24-28(26,27)22-15-8-5-9-16-22/h4-17,23-24H,3,18H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.801 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.51364	SlogP: 4.63662	Reactive groups: 0

Topological Properties
Globularity: 0.143576	Sterimol/B1: 2.20757	Sterimol/B2: 4.07508	Sterimol/B3: 6.65357
Sterimol/B4: 7.88102	Sterimol/L: 17.0806

Surface and Volume Properties
Accessible surface: 656.138	Positive charged surface: 366.517	Negative charged surface: 289.621	Volume: 389.625
Hydrophobic surface: 568.519	Hydrophilic surface: 87.619

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

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Ions/Tautomers related molecules: no related molecules available.