MMsINC Database Search


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MMsINC code: MMs01735834

Type: Neutral
Formula: C₁₃H₁₈N₄O₄S

SMILES:

S(CC(O)CO)c1nc2N(C)C(=O)NC(=O)c2n1CC(C)=C

InChI:

InChI=1/C13H18N4O4S/c1-7(2)4-17-9-10(16(3)12(21)15-11(9)20)14-13(17)22-6-8(19)5-18/h8,18-19H,1,4-6H2,2-3H3,(H,15,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.11875 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -2.52556	SlogP: 0.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0635166	Sterimol/B1: 2.34637	Sterimol/B2: 2.88354	Sterimol/B3: 3.98265
Sterimol/B4: 9.02237	Sterimol/L: 14.7839

Surface and Volume Properties
Accessible surface: 546.024	Positive charged surface: 382.863	Negative charged surface: 163.161	Volume: 291.75
Hydrophobic surface: 264.512	Hydrophilic surface: 281.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.