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MMsINC code: MMs02382596

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

S(CCNC=N)C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O

InChI:

InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.215 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -1.61212	SlogP: -0.17603	Reactive groups: 0

Topological Properties
Globularity: 0.0917237	Sterimol/B1: 2.48223	Sterimol/B2: 2.61838	Sterimol/B3: 5.35959
Sterimol/B4: 7.13182	Sterimol/L: 15.5287

Surface and Volume Properties
Accessible surface: 524.694	Positive charged surface: 328.055	Negative charged surface: 171.68	Volume: 263.25
Hydrophobic surface: 204.282	Hydrophilic surface: 320.412

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

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

MMs02382597
NCID-ZINC04097225