MMsINC Database Search


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MMsINC code: MMs01717563

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)NCCCCC

InChI:

InChI=1/C19H30N2O3S/c1-4-5-6-11-20-19(22)17-7-9-18(10-8-17)25(23,24)21-13-15(2)12-16(3)14-21/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,20,22)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9527 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -4.16168	SlogP: 3.2732	Reactive groups: 0

Topological Properties
Globularity: 0.030984	Sterimol/B1: 3.25877	Sterimol/B2: 3.94022	Sterimol/B3: 4.63639
Sterimol/B4: 6.07019	Sterimol/L: 20.8009

Surface and Volume Properties
Accessible surface: 655.473	Positive charged surface: 446.673	Negative charged surface: 208.8	Volume: 364.5
Hydrophobic surface: 505.466	Hydrophilic surface: 150.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.