MMsINC Database Search


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MMsINC code: MMs00382792

Type: Neutral
Formula: C₁₈H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1cc(NC(=O)CC)ccc1)c1nc2cccnc2n1C

InChI:

InChI=1/C18H19N5O2S/c1-3-15(24)20-12-6-4-7-13(10-12)21-16(25)11-26-18-22-14-8-5-9-19-17(14)23(18)2/h4-10H,3,11H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0376 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -5.7083	SlogP: 3.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0112798	Sterimol/B1: 2.62817	Sterimol/B2: 3.37003	Sterimol/B3: 3.85109
Sterimol/B4: 5.83274	Sterimol/L: 22.382

Surface and Volume Properties
Accessible surface: 659.308	Positive charged surface: 456.255	Negative charged surface: 203.053	Volume: 342.5
Hydrophobic surface: 485.398	Hydrophilic surface: 173.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.