MMsINC Database Search


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MMsINC code: MMs02670212

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(cc1)C)c1ncccn1

InChI:

InChI=1/C19H17N3OS/c1-14-3-9-17(10-4-14)22-18(23)16-7-5-15(6-8-16)13-24-19-20-11-2-12-21-19/h2-12H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.039 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -6.12269	SlogP: 4.59602	Reactive groups: 0

Topological Properties
Globularity: 0.0176474	Sterimol/B1: 3.20738	Sterimol/B2: 3.47733	Sterimol/B3: 3.8838
Sterimol/B4: 3.95514	Sterimol/L: 21.6579

Surface and Volume Properties
Accessible surface: 618.92	Positive charged surface: 376.498	Negative charged surface: 242.422	Volume: 322.125
Hydrophobic surface: 515.232	Hydrophilic surface: 103.688

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: no related molecules available.