MMsINC Database Search


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MMsINC code: MMs01695690

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H26N2O3S/c1-4-23(5-2)27(25,26)20-14-11-18(12-15-20)13-16-21(24)22-17(3)19-9-7-6-8-10-19/h6-17H,4-5H2,1-3H3,(H,22,24)/b16-13+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5183 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.69992	SlogP: 3.7032	Reactive groups: 0

Topological Properties
Globularity: 0.038146	Sterimol/B1: 2.5663	Sterimol/B2: 2.95711	Sterimol/B3: 4.87846
Sterimol/B4: 7.11293	Sterimol/L: 20.0328

Surface and Volume Properties
Accessible surface: 681.906	Positive charged surface: 385.901	Negative charged surface: 296.005	Volume: 379
Hydrophobic surface: 529.534	Hydrophilic surface: 152.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.