MMsINC Database Search


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MMsINC code: MMs02602108

Type: Neutral
Formula: C₂₂H₂₅NO₄S

SMILES:

S(=O)(=O)(N(CCCC)CCCC)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H25NO4S/c1-3-5-14-23(15-6-4-2)28(26,27)19-13-9-12-18-20(19)22(25)17-11-8-7-10-16(17)21(18)24/h7-13H,3-6,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0086 kcal/mol

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -5.88696	SlogP: 4.0529	Reactive groups: 0

Topological Properties
Globularity: 0.126981	Sterimol/B1: 2.20676	Sterimol/B2: 4.26095	Sterimol/B3: 4.27905
Sterimol/B4: 10.7272	Sterimol/L: 16.7512

Surface and Volume Properties
Accessible surface: 648.457	Positive charged surface: 409.27	Negative charged surface: 239.187	Volume: 382
Hydrophobic surface: 511.108	Hydrophilic surface: 137.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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.