MMsINC Database Search


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MMsINC code: MMs00104419

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S=C1NC(Cc2c3c([nH]c2)cccc3)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C19H17N3OS/c23-18-17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)22(18)12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1999 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.15662	SlogP: 3.26227	Reactive groups: 0

Topological Properties
Globularity: 0.113186	Sterimol/B1: 2.38698	Sterimol/B2: 3.69627	Sterimol/B3: 5.87377
Sterimol/B4: 6.69337	Sterimol/L: 15.0081

Surface and Volume Properties
Accessible surface: 565.424	Positive charged surface: 302.71	Negative charged surface: 258.439	Volume: 318
Hydrophobic surface: 410.573	Hydrophilic surface: 154.851

Pharmacophoric Properties
Hydrogen bond donors: 2	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.