MMsINC Database Search


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MMsINC code: MMs00953237

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCN(C(=O)C)C1c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-15-5-11-19(12-6-15)27(24,25)22-14-4-13-21(16(2)23)20(22)17-7-9-18(26-3)10-8-17/h5-12,20H,4,13-14H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3319 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.89592	SlogP: 3.04082	Reactive groups: 0

Topological Properties
Globularity: 0.149241	Sterimol/B1: 3.89265	Sterimol/B2: 4.6472	Sterimol/B3: 4.70115
Sterimol/B4: 7.72464	Sterimol/L: 15.1236

Surface and Volume Properties
Accessible surface: 601.23	Positive charged surface: 377.396	Negative charged surface: 223.834	Volume: 361.375
Hydrophobic surface: 506.105	Hydrophilic surface: 95.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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.