MMsINC Database Search


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MMsINC code: MMs03000453

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S1C(CN=C1N(Cc1ccccc1)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C19H21N3OS/c1-15-12-21-19(24-15)22(14-17-10-6-3-7-11-17)18(23)20-13-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0014 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.04011	SlogP: 4.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0902527	Sterimol/B1: 2.22067	Sterimol/B2: 2.95531	Sterimol/B3: 5.25502
Sterimol/B4: 7.97667	Sterimol/L: 16.6135

Surface and Volume Properties
Accessible surface: 595.672	Positive charged surface: 375.893	Negative charged surface: 219.779	Volume: 330.875
Hydrophobic surface: 495.708	Hydrophilic surface: 99.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.