MMsINC Database Search


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MMsINC code: MMs02039714

Type: Neutral
Formula: C₂₃H₂₈N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N(CC)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H28N2O2S/c1-6-18-10-12-21-20(14-18)23(25(7-2)8-3)22(15-24-21)28(26,27)19-11-9-16(4)17(5)13-19/h9-15H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.701 kcal/mol

Physical Properties
Molecular Weight: 396.555 g/mol	logS: -6.45678	SlogP: 5.09301	Reactive groups: 0

Topological Properties
Globularity: 0.219043	Sterimol/B1: 2.8704	Sterimol/B2: 3.46908	Sterimol/B3: 6.10987
Sterimol/B4: 6.62383	Sterimol/L: 15.7211

Surface and Volume Properties
Accessible surface: 611.891	Positive charged surface: 394.973	Negative charged surface: 216.073	Volume: 387.25
Hydrophobic surface: 490.635	Hydrophilic surface: 121.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.