MMsINC Database Search


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MMsINC code: MMs01991827

Type: Neutral
Formula: C₁₁H₁₆N₄O₃S

SMILES:

S(CCO)c1nc2N(C)C(=O)NC(=O)c2n1C(C)C

InChI:

InChI=1/C11H16N4O3S/c1-6(2)15-7-8(12-11(15)19-5-4-16)14(3)10(18)13-9(7)17/h6,16H,4-5H2,1-3H3,(H,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.311 kcal/mol

Physical Properties
Molecular Weight: 284.34 g/mol	logS: -2.86934	SlogP: 0.9435	Reactive groups: 0

Topological Properties
Globularity: 0.0827789	Sterimol/B1: 2.37353	Sterimol/B2: 2.56495	Sterimol/B3: 4.87566
Sterimol/B4: 8.27864	Sterimol/L: 13.5078

Surface and Volume Properties
Accessible surface: 493.595	Positive charged surface: 353.965	Negative charged surface: 139.63	Volume: 252.75
Hydrophobic surface: 248.17	Hydrophilic surface: 245.425

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.