MMsINC Database Search


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MMsINC code: MMs00660189

Type: Neutral
Formula: C₁₆H₁₉N₅O₃S

SMILES:

S=C(Nc1cc2c(N=CNC2=O)cc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H19N5O3S/c1-2-24-16(23)21-7-5-20(6-8-21)15(25)19-11-3-4-13-12(9-11)14(22)18-10-17-13/h3-4,9-10H,2,5-8H2,1H3,(H,19,25)(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4334 kcal/mol

Physical Properties
Molecular Weight: 361.426 g/mol	logS: -4.09808	SlogP: 1.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0872999	Sterimol/B1: 2.01247	Sterimol/B2: 3.84525	Sterimol/B3: 4.43587
Sterimol/B4: 9.87496	Sterimol/L: 15.8118

Surface and Volume Properties
Accessible surface: 604.485	Positive charged surface: 414.642	Negative charged surface: 189.843	Volume: 325
Hydrophobic surface: 345.077	Hydrophilic surface: 259.408

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.