MMsINC Database Search


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MMsINC code: MMs02249914

Type: Neutral
Formula: C₁₂H₁₁N₅O₃S

SMILES:

S=C(NC=1NC(=NC(=O)C=1)N)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H11N5O3S/c13-11-15-8(5-9(18)17-11)16-12(21)14-7-3-1-6(2-4-7)10(19)20/h1-5H,(H,19,20)(H5,13,14,15,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7721 kcal/mol

Physical Properties
Molecular Weight: 305.318 g/mol	logS: -3.99226	SlogP: -0.0429	Reactive groups: 0

Topological Properties
Globularity: 0.0288386	Sterimol/B1: 2.38183	Sterimol/B2: 3.24191	Sterimol/B3: 3.57102
Sterimol/B4: 5.30193	Sterimol/L: 16.3209

Surface and Volume Properties
Accessible surface: 506.71	Positive charged surface: 287.218	Negative charged surface: 219.492	Volume: 254.5
Hydrophobic surface: 162.953	Hydrophilic surface: 343.757

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02249915
NCID-ZINC01595643