MMsINC Database Search


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MMsINC code: MMs01441591

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCc1ccccc1OCC)=O

InChI:

InChI=1/C21H25NO5S/c1-2-26-20-9-5-4-8-18(20)16-27-21(23)17-10-12-19(13-11-17)28(24,25)22-14-6-3-7-15-22/h4-5,8-13H,2-3,6-7,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6024 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -4.57981	SlogP: 3.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0343747	Sterimol/B1: 2.56633	Sterimol/B2: 3.11402	Sterimol/B3: 5.02615
Sterimol/B4: 7.50471	Sterimol/L: 20.694

Surface and Volume Properties
Accessible surface: 688.127	Positive charged surface: 431.729	Negative charged surface: 256.398	Volume: 378.125
Hydrophobic surface: 568.922	Hydrophilic surface: 119.205

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.