MMsINC Database Search


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MMsINC code: MMs03702541

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C\1/CCCCc2c/1cccc2

InChI:

InChI=1/C19H21N3S/c1-14-10-12-16(13-11-14)20-19(23)22-21-18-9-5-3-7-15-6-2-4-8-17(15)18/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H2,20,22,23)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.622 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -6.33935	SlogP: 4.41209	Reactive groups: 0

Topological Properties
Globularity: 0.069558	Sterimol/B1: 3.52204	Sterimol/B2: 3.9864	Sterimol/B3: 4.64655
Sterimol/B4: 5.52944	Sterimol/L: 16.5133

Surface and Volume Properties
Accessible surface: 597.063	Positive charged surface: 348.163	Negative charged surface: 248.901	Volume: 323
Hydrophobic surface: 505.799	Hydrophilic surface: 91.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.