MMsINC Database Search


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MMsINC code: MMs01430142

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1CN(C(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCC1)C

InChI:

InChI=1/C18H22N2O3S2/c1-14-7-9-16(10-8-14)25(22,23)20-11-3-6-17(20)18(21)19(2)13-15-5-4-12-24-15/h4-5,7-10,12,17H,3,6,11,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6769 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -3.96589	SlogP: 3.13462	Reactive groups: 0

Topological Properties
Globularity: 0.0901994	Sterimol/B1: 2.58053	Sterimol/B2: 3.01468	Sterimol/B3: 5.02194
Sterimol/B4: 7.68228	Sterimol/L: 17.3608

Surface and Volume Properties
Accessible surface: 605.813	Positive charged surface: 355.811	Negative charged surface: 250.001	Volume: 350
Hydrophobic surface: 546.738	Hydrophilic surface: 59.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.