MMsINC Database Search


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MMsINC code: MMs01515745

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(CCC)C

InChI:

InChI=1/C17H20N2O3S/c1-3-6-12(2)18-16(20)11-19-14-9-4-7-13-8-5-10-15(17(13)14)23(19,21)22/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3076 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.89866	SlogP: 2.6533	Reactive groups: 0

Topological Properties
Globularity: 0.0585366	Sterimol/B1: 3.42624	Sterimol/B2: 3.67187	Sterimol/B3: 3.73858
Sterimol/B4: 6.47126	Sterimol/L: 16.3811

Surface and Volume Properties
Accessible surface: 572.571	Positive charged surface: 329.942	Negative charged surface: 231.401	Volume: 310.5
Hydrophobic surface: 431.267	Hydrophilic surface: 141.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.