MMsINC Database Search


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MMsINC code: MMs00980429

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NCC(N1CCNCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H23N3O2S/c22-24(23,17-9-5-2-6-10-17)20-15-18(16-7-3-1-4-8-16)21-13-11-19-12-14-21/h1-10,18-20H,11-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1743 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -2.80443	SlogP: 1.7069	Reactive groups: 0

Topological Properties
Globularity: 0.146699	Sterimol/B1: 2.41449	Sterimol/B2: 3.60182	Sterimol/B3: 4.23059
Sterimol/B4: 8.78587	Sterimol/L: 14.441

Surface and Volume Properties
Accessible surface: 588.881	Positive charged surface: 375.339	Negative charged surface: 213.542	Volume: 327.75
Hydrophobic surface: 483.631	Hydrophilic surface: 105.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00980430
CHEMDIV-ZINC05030000