MMsINC Database Search


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MMsINC code: MMs02249915

Type: Ionized
Formula: C₁₂H₁₀N₅O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.1969 kcal/mol

Physical Properties
Molecular Weight: 304.31 g/mol	logS: -4.25271	SlogP: -1.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0160517	Sterimol/B1: 2.097	Sterimol/B2: 2.92049	Sterimol/B3: 3.28104
Sterimol/B4: 5.28852	Sterimol/L: 16.5645

Surface and Volume Properties
Accessible surface: 507.716	Positive charged surface: 242.843	Negative charged surface: 264.873	Volume: 255.125
Hydrophobic surface: 167.576	Hydrophilic surface: 340.14

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02249914
NCID-ZINC01595643