MMsINC Database Search


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MMsINC code: MMs02998211

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1\N=C\c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O2S/c1-15-8-10-17(11-9-15)25(23,24)22-19-7-3-2-6-18(19)21-14-16-5-4-12-20-13-16/h2-14,22H,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7788 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.18724	SlogP: 3.94142	Reactive groups: 0

Topological Properties
Globularity: 0.22391	Sterimol/B1: 2.25748	Sterimol/B2: 3.02741	Sterimol/B3: 6.83681
Sterimol/B4: 8.90407	Sterimol/L: 14.4027

Surface and Volume Properties
Accessible surface: 597.7	Positive charged surface: 355.815	Negative charged surface: 241.885	Volume: 326.5
Hydrophobic surface: 497.347	Hydrophilic surface: 100.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.