MMsINC Database Search


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MMsINC code: MMs02772986

Type: Neutral
Formula: C₁₆H₁₉N₅O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H19N5O3S/c1-13(22)19-14-3-5-15(6-4-14)25(23,24)21-11-9-20(10-12-21)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4582 kcal/mol

Physical Properties
Molecular Weight: 361.426 g/mol	logS: -2.88308	SlogP: 0.9459	Reactive groups: 0

Topological Properties
Globularity: 0.044009	Sterimol/B1: 2.51858	Sterimol/B2: 3.32457	Sterimol/B3: 4.71434
Sterimol/B4: 5.4975	Sterimol/L: 19.9895

Surface and Volume Properties
Accessible surface: 594.792	Positive charged surface: 411.275	Negative charged surface: 183.517	Volume: 319.75
Hydrophobic surface: 457.101	Hydrophilic surface: 137.691

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.