MMsINC Database Search


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MMsINC code: MMs02068192

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c20-17(16-9-5-2-6-10-16)18-13-14-23(21,22)19-12-11-15-7-3-1-4-8-15/h1-10,19H,11-14H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3674 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.16884	SlogP: 1.57847	Reactive groups: 0

Topological Properties
Globularity: 0.042874	Sterimol/B1: 2.53275	Sterimol/B2: 3.05845	Sterimol/B3: 4.18461
Sterimol/B4: 8.24665	Sterimol/L: 18.1133

Surface and Volume Properties
Accessible surface: 617.428	Positive charged surface: 343.663	Negative charged surface: 273.764	Volume: 315.75
Hydrophobic surface: 489.482	Hydrophilic surface: 127.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.