MMsINC Database Search


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MMsINC code: MMs01042787

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCCCC

InChI:

InChI=1/C18H23N3O3S/c1-3-4-10-19-18(22)17-12-15(13-20(17)2)25(23,24)21-11-9-14-7-5-6-8-16(14)21/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0562 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.98665	SlogP: 2.66557	Reactive groups: 0

Topological Properties
Globularity: 0.0661963	Sterimol/B1: 3.63958	Sterimol/B2: 4.04503	Sterimol/B3: 4.41888
Sterimol/B4: 8.83365	Sterimol/L: 16.8232

Surface and Volume Properties
Accessible surface: 634.723	Positive charged surface: 423.326	Negative charged surface: 211.397	Volume: 343.125
Hydrophobic surface: 498.449	Hydrophilic surface: 136.274

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.