MMsINC Database Search


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MMsINC code: MMs01181701

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S(CC(=O)N(C(C)c1ccccc1)Cc1[nH]ccn1)c1ccncc1

InChI:

InChI=1/C19H20N4OS/c1-15(16-5-3-2-4-6-16)23(13-18-21-11-12-22-18)19(24)14-25-17-7-9-20-10-8-17/h2-12,15H,13-14H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.164 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.51377	SlogP: 4.0487	Reactive groups: 0

Topological Properties
Globularity: 0.18316	Sterimol/B1: 2.41172	Sterimol/B2: 4.53237	Sterimol/B3: 5.62621
Sterimol/B4: 6.5716	Sterimol/L: 15.1418

Surface and Volume Properties
Accessible surface: 582.532	Positive charged surface: 375.061	Negative charged surface: 207.471	Volume: 339.25
Hydrophobic surface: 445.15	Hydrophilic surface: 137.382

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: no related molecules available.