MMsINC Database Search


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MMsINC code: MMs03118085

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S₂

SMILES:

S1CCN(C(=O)C(C)C)C12CCN(S(=O)(=O)Cc1ccccc1)CC2

InChI:

InChI=1/C18H26N2O3S2/c1-15(2)17(21)20-12-13-24-18(20)8-10-19(11-9-18)25(22,23)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.471 kcal/mol

Physical Properties
Molecular Weight: 382.549 g/mol	logS: -3.46902	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.100555	Sterimol/B1: 2.42092	Sterimol/B2: 3.01588	Sterimol/B3: 4.38246
Sterimol/B4: 8.25776	Sterimol/L: 17.0015

Surface and Volume Properties
Accessible surface: 593.671	Positive charged surface: 381.883	Negative charged surface: 211.787	Volume: 350.5
Hydrophobic surface: 472.872	Hydrophilic surface: 120.799

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.