MMsINC Database Search


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MMsINC code: MMs01395069

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9278 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.47571	SlogP: 2.29947	Reactive groups: 0

Topological Properties
Globularity: 0.0418407	Sterimol/B1: 2.09862	Sterimol/B2: 3.27009	Sterimol/B3: 4.38965
Sterimol/B4: 7.18948	Sterimol/L: 19.4392

Surface and Volume Properties
Accessible surface: 628.161	Positive charged surface: 393.703	Negative charged surface: 234.457	Volume: 330
Hydrophobic surface: 528.311	Hydrophilic surface: 99.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.