MMsINC Database Search


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MMsINC code: MMs01043588

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S₂

SMILES:

S1c2c(N(CC(=O)NCCCSCCC)C(=O)CC1(C)C)cccc2

InChI:

InChI=1/C19H28N2O2S2/c1-4-11-24-12-7-10-20-17(22)14-21-15-8-5-6-9-16(15)25-19(2,3)13-18(21)23/h5-6,8-9H,4,7,10-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8309 kcal/mol

Physical Properties
Molecular Weight: 380.577 g/mol	logS: -5.08276	SlogP: 3.9435	Reactive groups: 0

Topological Properties
Globularity: 0.054681	Sterimol/B1: 3.3746	Sterimol/B2: 4.68587	Sterimol/B3: 5.12892
Sterimol/B4: 6.51345	Sterimol/L: 20.5948

Surface and Volume Properties
Accessible surface: 673.867	Positive charged surface: 459.954	Negative charged surface: 213.913	Volume: 373.5
Hydrophobic surface: 502.87	Hydrophilic surface: 170.997

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