MMsINC Database Search


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MMsINC code: MMs00167115

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H18N4O3S/c1-14-3-5-15(6-4-14)13-18(24)22-16-7-9-17(10-8-16)27(25,26)23-19-20-11-2-12-21-19/h2-12H,13H2,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2711 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -5.0567	SlogP: 2.76699	Reactive groups: 0

Topological Properties
Globularity: 0.0466465	Sterimol/B1: 3.57391	Sterimol/B2: 4.18333	Sterimol/B3: 4.19736
Sterimol/B4: 5.21112	Sterimol/L: 19.9874

Surface and Volume Properties
Accessible surface: 632.88	Positive charged surface: 386.756	Negative charged surface: 246.124	Volume: 343.25
Hydrophobic surface: 483.082	Hydrophilic surface: 149.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.