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MMsINC code: MMs02484907

Type: Ionized
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(CC[n+]1c2N(C=C(C(=O)[O-])C(=O)c2ccc1C)CC)C(N)=N

InChI:

InChI=1/C15H18N4O3S/c1-3-18-8-11(14(21)22)12(20)10-5-4-9(2)19(13(10)18)6-7-23-15(16)17/h4-5,8H,3,6-7H2,1-2H3,(H3-,16,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3808 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -3.39499	SlogP: -0.16801	Reactive groups: 1

Topological Properties
Globularity: 0.337651	Sterimol/B1: 4.06977	Sterimol/B2: 4.48575	Sterimol/B3: 5.96362
Sterimol/B4: 6.00066	Sterimol/L: 14.7207

Surface and Volume Properties
Accessible surface: 563.827	Positive charged surface: 309.806	Negative charged surface: 254.021	Volume: 306.625
Hydrophobic surface: 249.948	Hydrophilic surface: 313.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
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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Parent related molecule:

MMs02484906
NCID-ZINC05664139