MMsINC Database Search


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MMsINC code: MMs00172064

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCCc2ccccc2)cc1

InChI:

InChI=1/C21H26N2O3S/c24-21(11-7-10-18-8-3-1-4-9-18)22-19-12-14-20(15-13-19)27(25,26)23-16-5-2-6-17-23/h1,3-4,8-9,12-15H,2,5-7,10-11,16-17H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4354 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.48119	SlogP: 3.82257	Reactive groups: 0

Topological Properties
Globularity: 0.0335178	Sterimol/B1: 2.71901	Sterimol/B2: 3.4642	Sterimol/B3: 4.11072
Sterimol/B4: 6.4292	Sterimol/L: 21.417

Surface and Volume Properties
Accessible surface: 683.279	Positive charged surface: 438.36	Negative charged surface: 244.919	Volume: 373.25
Hydrophobic surface: 587.91	Hydrophilic surface: 95.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.