MMsINC Database Search


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MMsINC code: MMs00978414

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(CC(=O)NCCN(C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0861 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -3.23709	SlogP: 1.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0139146	Sterimol/B1: 2.59717	Sterimol/B2: 3.06117	Sterimol/B3: 3.12002
Sterimol/B4: 7.55416	Sterimol/L: 18.835

Surface and Volume Properties
Accessible surface: 584.571	Positive charged surface: 423.251	Negative charged surface: 161.32	Volume: 310.375
Hydrophobic surface: 461.686	Hydrophilic surface: 122.885

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

MMs00978415
CHEMDIV-ZINC05007712