MMsINC Database Search


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MMsINC code: MMs02712856

Type: Ionized
Formula: C₁₄H₁₅N₄O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NC(C)c2ccncc2)cc1

InChI:

InChI=1/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H4,15,17,18,19,20,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5634 kcal/mol

Physical Properties
Molecular Weight: 335.432 g/mol	logS: -3.7328	SlogP: 2.1963	Reactive groups: 0

Topological Properties
Globularity: 0.0866751	Sterimol/B1: 2.32458	Sterimol/B2: 3.45669	Sterimol/B3: 4.37076
Sterimol/B4: 6.6376	Sterimol/L: 16.4014

Surface and Volume Properties
Accessible surface: 569.328	Positive charged surface: 294.278	Negative charged surface: 275.05	Volume: 297.5
Hydrophobic surface: 351.182	Hydrophilic surface: 218.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02712855
PUBCHEM-ZINC00611620