MMsINC Database Search


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MMsINC code: MMs01503876

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H30N2O3S/c1-6-19(4,5)20-18(22)16-7-9-17(10-8-16)25(23,24)21-12-14(2)11-15(3)13-21/h7-10,14-15H,6,11-13H2,1-5H3,(H,20,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0164 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -3.78566	SlogP: 3.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0486931	Sterimol/B1: 3.46685	Sterimol/B2: 3.57505	Sterimol/B3: 4.46684
Sterimol/B4: 5.81052	Sterimol/L: 18.2641

Surface and Volume Properties
Accessible surface: 630.759	Positive charged surface: 410.21	Negative charged surface: 220.55	Volume: 361.625
Hydrophobic surface: 466.941	Hydrophilic surface: 163.818

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.