MMsINC Database Search


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MMsINC code: MMs01162018

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)=146.507 kcal/mol

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

Topological Properties
Globularity: 0.124795	Sterimol/B1: 3.57992	Sterimol/B2: 4.6647	Sterimol/B3: 6.02497
Sterimol/B4: 7.13188	Sterimol/L: 16.2159

Surface and Volume Properties
Accessible surface: 613.507	Positive charged surface: 417.869	Negative charged surface: 195.638	Volume: 367.625
Hydrophobic surface: 503.685	Hydrophilic surface: 109.822

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.