MMsINC Database Search


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MMsINC code: MMs01690839

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(CC(=O)c1ccc(NC(=O)CCCCC)cc1)c1ncccn1

InChI:

InChI=1/C18H21N3O2S/c1-2-3-4-6-17(23)21-15-9-7-14(8-10-15)16(22)13-24-18-19-11-5-12-20-18/h5,7-12H,2-4,6,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7091 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.96701	SlogP: 3.9704	Reactive groups: 0

Topological Properties
Globularity: 0.0105053	Sterimol/B1: 2.8582	Sterimol/B2: 3.0185	Sterimol/B3: 3.42595
Sterimol/B4: 7.60714	Sterimol/L: 21.5016

Surface and Volume Properties
Accessible surface: 657.839	Positive charged surface: 445.407	Negative charged surface: 212.432	Volume: 333.25
Hydrophobic surface: 491.2	Hydrophilic surface: 166.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.