MMsINC Database Search


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MMsINC code: MMs01159129

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

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

Topological Properties
Globularity: 0.272879	Sterimol/B1: 2.14289	Sterimol/B2: 5.61228	Sterimol/B3: 6.0489
Sterimol/B4: 7.46307	Sterimol/L: 14.0707

Surface and Volume Properties
Accessible surface: 631.508	Positive charged surface: 371.553	Negative charged surface: 259.954	Volume: 378.875
Hydrophobic surface: 543.874	Hydrophilic surface: 87.634

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.