MMsINC Database Search


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MMsINC code: MMs00960990

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C21H24N2O3S/c1-2-15-6-8-18(9-7-15)22-27(25,26)19-10-11-20-17(14-19)12-13-23(20)21(24)16-4-3-5-16/h6-11,14,16,22H,2-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.386 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.13991	SlogP: 3.73894	Reactive groups: 0

Topological Properties
Globularity: 0.0934753	Sterimol/B1: 2.54106	Sterimol/B2: 3.35749	Sterimol/B3: 4.44779
Sterimol/B4: 9.41163	Sterimol/L: 16.1822

Surface and Volume Properties
Accessible surface: 643.556	Positive charged surface: 294.368	Negative charged surface: 192.538	Volume: 363.75
Hydrophobic surface: 520.681	Hydrophilic surface: 122.875

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.