MMsINC Database Search


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MMsINC code: MMs01609840

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)C)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C19H30N2O3S/c1-12(2)20-19(22)17-7-9-21(10-8-17)25(23,24)18-15(5)13(3)11-14(4)16(18)6/h11-12,17H,7-10H2,1-6H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6844 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -3.70307	SlogP: 2.84558	Reactive groups: 0

Topological Properties
Globularity: 0.212589	Sterimol/B1: 2.29798	Sterimol/B2: 4.71713	Sterimol/B3: 5.78181
Sterimol/B4: 7.64386	Sterimol/L: 15.2099

Surface and Volume Properties
Accessible surface: 607.365	Positive charged surface: 397.83	Negative charged surface: 209.535	Volume: 358.125
Hydrophobic surface: 487.991	Hydrophilic surface: 119.374

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.