MMsINC Database Search


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MMsINC code: MMs01982981

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C15H18N4O3S/c1-3-4-14(20)18-12-5-7-13(8-6-12)23(21,22)19-15-16-10-9-11(2)17-15/h5-10H,3-4H2,1-2H3,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.31323 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -3.79115	SlogP: 2.32442	Reactive groups: 0

Topological Properties
Globularity: 0.0673862	Sterimol/B1: 3.70329	Sterimol/B2: 3.70704	Sterimol/B3: 4.42143
Sterimol/B4: 6.65163	Sterimol/L: 18.2159

Surface and Volume Properties
Accessible surface: 578.888	Positive charged surface: 370.037	Negative charged surface: 208.85	Volume: 301.875
Hydrophobic surface: 404.821	Hydrophilic surface: 174.067

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.