MMsINC Database Search


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MMsINC code: MMs00967990

Type: Neutral
Formula: C₂₂H₂₈N₂OS

SMILES:

S(CC(=O)NC1CCCCCC1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C22H28N2OS/c25-21(23-16-9-3-1-2-4-10-16)15-26-22-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)22/h5,7,11,13,16H,1-4,6,8-10,12,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1045 kcal/mol

Physical Properties
Molecular Weight: 368.545 g/mol	logS: -6.24256	SlogP: 5.04464	Reactive groups: 0

Topological Properties
Globularity: 0.0464235	Sterimol/B1: 2.46176	Sterimol/B2: 3.47054	Sterimol/B3: 3.74501
Sterimol/B4: 9.68382	Sterimol/L: 17.3107

Surface and Volume Properties
Accessible surface: 644.53	Positive charged surface: 445.9	Negative charged surface: 194.51	Volume: 370
Hydrophobic surface: 568.209	Hydrophilic surface: 76.321

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.