MMsINC Database Search


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MMsINC code: MMs00225330

Type: Neutral
Formula: C₁₆H₂₃N₅O₃S

SMILES:

S(CC(=O)N1CCCC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C

InChI:

InChI=1/C16H23N5O3S/c1-10(2)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)25-9-11(22)20-7-5-6-8-20/h10H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7008 kcal/mol

Physical Properties
Molecular Weight: 365.458 g/mol	logS: -3.58485	SlogP: 1.9158	Reactive groups: 0

Topological Properties
Globularity: 0.0373877	Sterimol/B1: 2.37539	Sterimol/B2: 2.53394	Sterimol/B3: 4.8726
Sterimol/B4: 9.09721	Sterimol/L: 17.2881

Surface and Volume Properties
Accessible surface: 616.225	Positive charged surface: 471.499	Negative charged surface: 144.726	Volume: 336.125
Hydrophobic surface: 439.975	Hydrophilic surface: 176.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.