MMsINC Database Search


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MMsINC code: MMs03334882

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)CCN

InChI:

InChI=1/C17H20N2O2S/c18-11-9-14-5-7-17(8-6-14)22(20,21)19-12-10-15-3-1-2-4-16(15)13-19/h1-8H,9-13,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.779 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -2.9766	SlogP: 2.20114	Reactive groups: 0

Topological Properties
Globularity: 0.0399122	Sterimol/B1: 2.7002	Sterimol/B2: 3.80832	Sterimol/B3: 4.52654
Sterimol/B4: 4.7618	Sterimol/L: 18.3781

Surface and Volume Properties
Accessible surface: 556.255	Positive charged surface: 344.587	Negative charged surface: 211.668	Volume: 300.875
Hydrophobic surface: 433.15	Hydrophilic surface: 123.105

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

MMs03334883
PUBCHEM-ZINC05648292