MMsINC Database Search


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MMsINC code: MMs02170918

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NCc1ccc(N2CCN(CC2)C)cc1)c1ccccc1

InChI:

InChI=1/C18H23N3O2S/c1-20-11-13-21(14-12-20)17-9-7-16(8-10-17)15-19-24(22,23)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.614 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -2.9649	SlogP: 2.1833	Reactive groups: 0

Topological Properties
Globularity: 0.0399398	Sterimol/B1: 3.43913	Sterimol/B2: 3.78272	Sterimol/B3: 3.92068
Sterimol/B4: 4.91389	Sterimol/L: 18.9022

Surface and Volume Properties
Accessible surface: 602.395	Positive charged surface: 403.986	Negative charged surface: 198.409	Volume: 330.5
Hydrophobic surface: 503.53	Hydrophilic surface: 98.865

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

MMs02170919
MAYBRIDGE-ZINC04362620