MMsINC Database Search


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MMsINC code: MMs03892413

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C19H24N2O3S/c1-3-20-25(23,24)18-12-9-16(10-13-18)11-14-19(22)21(2)15-17-7-5-4-6-8-17/h4-10,12-13,20H,3,11,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0113 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.3015	SlogP: 2.84237	Reactive groups: 0

Topological Properties
Globularity: 0.0580916	Sterimol/B1: 2.66114	Sterimol/B2: 3.82642	Sterimol/B3: 5.58949
Sterimol/B4: 5.76384	Sterimol/L: 19.4876

Surface and Volume Properties
Accessible surface: 651.441	Positive charged surface: 409.404	Negative charged surface: 242.037	Volume: 350
Hydrophobic surface: 512.667	Hydrophilic surface: 138.774

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.