MMsINC Database Search


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MMsINC code: MMs01162016

Type: Neutral
Formula: C₂₀H₃₀N₂O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)NCCCC

InChI:

InChI=1/C20H30N2O2S/c1-6-7-12-21-17(23)16-13-25-19(20(3,4)5)22(16)18(24)15-11-9-8-10-14(15)2/h8-11,16,19H,6-7,12-13H2,1-5H3,(H,21,23)/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.073 kcal/mol

Physical Properties
Molecular Weight: 362.538 g/mol	logS: -5.06968	SlogP: 3.84112	Reactive groups: 0

Topological Properties
Globularity: 0.113823	Sterimol/B1: 3.24189	Sterimol/B2: 3.97342	Sterimol/B3: 4.3777
Sterimol/B4: 7.24896	Sterimol/L: 16.6732

Surface and Volume Properties
Accessible surface: 589.727	Positive charged surface: 408.744	Negative charged surface: 180.983	Volume: 363
Hydrophobic surface: 464.603	Hydrophilic surface: 125.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.