MMsINC Database Search


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MMsINC code: MMs00900593

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccccc1C)C)c1ccccc1)C

InChI:

InChI=1/C18H22N2O3S/c1-14-9-7-8-10-16(14)13-19-18(21)15(2)20(24(3,22)23)17-11-5-4-6-12-17/h4-12,15H,13H2,1-3H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8412 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.04004	SlogP: 2.73232	Reactive groups: 0

Topological Properties
Globularity: 0.133473	Sterimol/B1: 2.29912	Sterimol/B2: 4.38743	Sterimol/B3: 4.67248
Sterimol/B4: 8.04703	Sterimol/L: 15.5469

Surface and Volume Properties
Accessible surface: 583.174	Positive charged surface: 319.813	Negative charged surface: 263.361	Volume: 330.75
Hydrophobic surface: 480.576	Hydrophilic surface: 102.598

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.