MMsINC Database Search


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MMsINC code: MMs01159128

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S₂

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CCC)c1ccccc1C

InChI:

InChI=1/C20H26N2O3S2/c1-4-11-21(27(3,24)25)14-19(23)22-12-9-18-17(10-13-26-18)20(22)16-8-6-5-7-15(16)2/h5-8,10,13,20H,4,9,11-12,14H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9266 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -4.0704	SlogP: 3.29769	Reactive groups: 0

Topological Properties
Globularity: 0.131168	Sterimol/B1: 2.82622	Sterimol/B2: 4.30169	Sterimol/B3: 5.00703
Sterimol/B4: 7.39946	Sterimol/L: 14.9401

Surface and Volume Properties
Accessible surface: 632.702	Positive charged surface: 361.222	Negative charged surface: 271.48	Volume: 382.125
Hydrophobic surface: 544.969	Hydrophilic surface: 87.733

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