MMsINC Database Search


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MMsINC code: MMs00575298

Type: Neutral
Formula: C₁₈H₂₃N₅O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(cc(n1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H23N5O3S/c1-13-12-14(2)20-18(19-13)22-8-10-23(11-9-22)27(25,26)17-6-4-16(5-7-17)21-15(3)24/h4-7,12H,8-11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3096 kcal/mol

Physical Properties
Molecular Weight: 389.48 g/mol	logS: -3.50986	SlogP: 1.56274	Reactive groups: 0

Topological Properties
Globularity: 0.165873	Sterimol/B1: 2.38555	Sterimol/B2: 2.60232	Sterimol/B3: 6.8924
Sterimol/B4: 8.53808	Sterimol/L: 16.8819

Surface and Volume Properties
Accessible surface: 649.46	Positive charged surface: 423.408	Negative charged surface: 226.052	Volume: 356.875
Hydrophobic surface: 512.211	Hydrophilic surface: 137.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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.