MMsINC Database Search


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MMsINC code: MMs01003579

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C21H26N2O3S/c1-4-21(24)23-16(3)13-18-14-19(11-12-20(18)23)27(25,26)22(5-2)15-17-9-7-6-8-10-17/h6-12,14,16H,4-5,13,15H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6296 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.20986	SlogP: 3.85137	Reactive groups: 0

Topological Properties
Globularity: 0.071176	Sterimol/B1: 2.54568	Sterimol/B2: 3.64107	Sterimol/B3: 4.18057
Sterimol/B4: 7.12723	Sterimol/L: 18.3099

Surface and Volume Properties
Accessible surface: 639.5	Positive charged surface: 394.622	Negative charged surface: 244.878	Volume: 371.125
Hydrophobic surface: 497.864	Hydrophilic surface: 141.636

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.