MMsINC Database Search


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MMsINC code: MMs01314042

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(CCC(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccccc1

InChI:

InChI=1/C21H23NO3S/c23-20(22-19-12-6-8-16-7-4-5-11-18(16)19)15-25-21(24)13-14-26-17-9-2-1-3-10-17/h1-5,7,9-11,19H,6,8,12-15H2,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7537 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -5.5377	SlogP: 4.00127	Reactive groups: 1

Topological Properties
Globularity: 0.0274802	Sterimol/B1: 2.84811	Sterimol/B2: 4.19337	Sterimol/B3: 4.58517
Sterimol/B4: 5.69635	Sterimol/L: 21.4094

Surface and Volume Properties
Accessible surface: 671.995	Positive charged surface: 406.557	Negative charged surface: 265.438	Volume: 358.25
Hydrophobic surface: 559.37	Hydrophilic surface: 112.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.