MMsINC Database Search


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MMsINC code: MMs00164442

Type: Neutral
Formula: C₂₁H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC=1CCCCC=1)c1ccc(cc1)C

InChI:

InChI=1/C21H30N2O3S/c1-17-7-9-20(10-8-17)27(25,26)23-15-12-19(13-16-23)21(24)22-14-11-18-5-3-2-4-6-18/h5,7-10,19H,2-4,6,11-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4786 kcal/mol

Physical Properties
Molecular Weight: 390.548 g/mol	logS: -4.22114	SlogP: 3.40242	Reactive groups: 0

Topological Properties
Globularity: 0.0642752	Sterimol/B1: 1.969	Sterimol/B2: 3.54411	Sterimol/B3: 4.14811
Sterimol/B4: 9.45456	Sterimol/L: 17.538

Surface and Volume Properties
Accessible surface: 682.641	Positive charged surface: 465.597	Negative charged surface: 217.044	Volume: 382.25
Hydrophobic surface: 575.218	Hydrophilic surface: 107.423

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.