MMsINC Database Search


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MMsINC code: MMs00906291

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S₂

SMILES:

S1c2c(NC(=O)C1CC(=O)NCCCSCCCC)cccc2

InChI:

InChI=1/C17H24N2O2S2/c1-2-3-10-22-11-6-9-18-16(20)12-15-17(21)19-13-7-4-5-8-14(13)23-15/h4-5,7-8,15H,2-3,6,9-12H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2371 kcal/mol

Physical Properties
Molecular Weight: 352.523 g/mol	logS: -5.04955	SlogP: 3.5291	Reactive groups: 0

Topological Properties
Globularity: 0.0282374	Sterimol/B1: 2.76708	Sterimol/B2: 4.45457	Sterimol/B3: 4.7207
Sterimol/B4: 5.71493	Sterimol/L: 20.8207

Surface and Volume Properties
Accessible surface: 653.218	Positive charged surface: 430.142	Negative charged surface: 223.076	Volume: 338.625
Hydrophobic surface: 462.28	Hydrophilic surface: 190.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.