MMsINC Database Search


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MMsINC code: MMs00261470

Type: Neutral
Formula: C₂₁H₂₉NS

SMILES:

s1cccc1-c1ncc(cc1)C1CCC(CC1)CCCCCC

InChI:

InChI=1/C21H29NS/c1-2-3-4-5-7-17-9-11-18(12-10-17)19-13-14-20(22-16-19)21-8-6-15-23-21/h6,8,13-18H,2-5,7,9-12H2,1H3/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8114 kcal/mol

Physical Properties
Molecular Weight: 327.536 g/mol	logS: -7.87032	SlogP: 7.0543	Reactive groups: 0

Topological Properties
Globularity: 0.0337873	Sterimol/B1: 2.3832	Sterimol/B2: 2.8162	Sterimol/B3: 3.93704
Sterimol/B4: 5.91742	Sterimol/L: 22.7807

Surface and Volume Properties
Accessible surface: 649.062	Positive charged surface: 441.115	Negative charged surface: 207.947	Volume: 352.5
Hydrophobic surface: 611.358	Hydrophilic surface: 37.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.