MMsINC Database Search


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MMsINC code: MMs01177861

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S₂

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)C(C)C

InChI:

InChI=1/C18H24N2O3S2/c1-15(2)20(25(3,22)23)14-18(21)19(13-17-10-7-11-24-17)12-16-8-5-4-6-9-16/h4-11,15H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3557 kcal/mol

Physical Properties
Molecular Weight: 380.533 g/mol	logS: -3.53805	SlogP: 3.4797	Reactive groups: 0

Topological Properties
Globularity: 0.183973	Sterimol/B1: 2.22321	Sterimol/B2: 5.05486	Sterimol/B3: 6.44247
Sterimol/B4: 7.62358	Sterimol/L: 13.5922

Surface and Volume Properties
Accessible surface: 597.232	Positive charged surface: 323.382	Negative charged surface: 273.85	Volume: 356.125
Hydrophobic surface: 489.415	Hydrophilic surface: 107.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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.