MMsINC Database Search


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MMsINC code: MMs00863164

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccc(cc1)C)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-5-26-19-12-10-18(11-13-19)22(27(4,24)25)16(3)20(23)21-14-17-8-6-15(2)7-9-17/h6-13,16H,5,14H2,1-4H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4139 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.41763	SlogP: 3.13102	Reactive groups: 0

Topological Properties
Globularity: 0.078082	Sterimol/B1: 2.18437	Sterimol/B2: 3.39598	Sterimol/B3: 5.03572
Sterimol/B4: 10.326	Sterimol/L: 18.9103

Surface and Volume Properties
Accessible surface: 682.059	Positive charged surface: 414.16	Negative charged surface: 267.9	Volume: 375.25
Hydrophobic surface: 547.487	Hydrophilic surface: 134.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.