MMsINC Database Search


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MMsINC code: MMs02297194

Type: Ionized
Formula: C₁₅H₁₅N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)NNC(=C)c2ccccc2)cc1

InChI:

InChI=1/C15H16N4O3S/c1-11(12-5-3-2-4-6-12)18-19-15(20)17-13-7-9-14(10-8-13)23(16,21)22/h2-10,18H,1H2,(H4,16,17,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7167 kcal/mol

Physical Properties
Molecular Weight: 331.376 g/mol	logS: -3.70616	SlogP: 1.9552	Reactive groups: 1

Topological Properties
Globularity: 0.0449098	Sterimol/B1: 2.28054	Sterimol/B2: 3.75382	Sterimol/B3: 4.98446
Sterimol/B4: 6.56545	Sterimol/L: 16.6357

Surface and Volume Properties
Accessible surface: 565.05	Positive charged surface: 272.596	Negative charged surface: 292.453	Volume: 296.25
Hydrophobic surface: 353.271	Hydrophilic surface: 211.779

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs02297193
NCID-ZINC01659602