MMsINC Database Search


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MMsINC code: MMs00900528

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NCCc1ccccc1)C)c1ccccc1)C

InChI:

InChI=1/C18H22N2O3S/c1-15(18(21)19-14-13-16-9-5-3-6-10-16)20(24(2,22)23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7813 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.62759	SlogP: 2.19997	Reactive groups: 0

Topological Properties
Globularity: 0.0976392	Sterimol/B1: 2.07194	Sterimol/B2: 3.68505	Sterimol/B3: 5.97606
Sterimol/B4: 6.80563	Sterimol/L: 16.4032

Surface and Volume Properties
Accessible surface: 605.281	Positive charged surface: 346.306	Negative charged surface: 258.976	Volume: 329.75
Hydrophobic surface: 504.605	Hydrophilic surface: 100.676

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.