MMsINC Database Search


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MMsINC code: MMs03132985

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCCO)c1ccccc1

InChI:

InChI=1/C18H22N2O4S/c1-15-7-9-16(10-8-15)13-20(14-18(22)19-11-12-21)25(23,24)17-5-3-2-4-6-17/h2-10,21H,11-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8574 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.51029	SlogP: 1.56082	Reactive groups: 0

Topological Properties
Globularity: 0.13872	Sterimol/B1: 2.33843	Sterimol/B2: 3.11106	Sterimol/B3: 5.60908
Sterimol/B4: 8.38461	Sterimol/L: 15.5569

Surface and Volume Properties
Accessible surface: 601.364	Positive charged surface: 372.323	Negative charged surface: 229.041	Volume: 337.625
Hydrophobic surface: 451.988	Hydrophilic surface: 149.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.