MMsINC Database Search


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MMsINC code: MMs00209055

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C19H18N4O3S/c24-18(12-7-15-5-2-1-3-6-15)22-16-8-10-17(11-9-16)27(25,26)23-19-20-13-4-14-21-19/h1-6,8-11,13-14H,7,12H2,(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)=26.8884 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -4.4647	SlogP: 2.84867	Reactive groups: 0

Topological Properties
Globularity: 0.04376	Sterimol/B1: 3.61043	Sterimol/B2: 3.79327	Sterimol/B3: 4.11519
Sterimol/B4: 6.23876	Sterimol/L: 20.109

Surface and Volume Properties
Accessible surface: 641.614	Positive charged surface: 384.772	Negative charged surface: 256.842	Volume: 345.375
Hydrophobic surface: 483.986	Hydrophilic surface: 157.628

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.