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MMsINC code: MMs02645083

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCC(N(C)C)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O2S/c1-13-6-8-15(9-7-13)22(20,21)18-12-16(19(2)3)14-5-4-10-17-11-14/h4-11,16,18H,12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6794 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.10443	SlogP: 2.06672	Reactive groups: 0

Topological Properties
Globularity: 0.112067	Sterimol/B1: 3.5691	Sterimol/B2: 4.05926	Sterimol/B3: 4.55027
Sterimol/B4: 6.81346	Sterimol/L: 14.2904

Surface and Volume Properties
Accessible surface: 554.971	Positive charged surface: 377.206	Negative charged surface: 177.765	Volume: 304.375
Hydrophobic surface: 464.07	Hydrophilic surface: 90.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02645084
PUBCHEM-ZINC00245644