MMsINC Database Search


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MMsINC code: MMs01602940

Type: Ionized
Formula: C₁₄H₁₀BrN₄O₃S-

SMILES:

Brc1cc\2c(N=C(O)/C/2=N\Nc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C14H10BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H3-,16,17,18,19,20,21,22)/q-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5427 kcal/mol

Physical Properties
Molecular Weight: 394.229 g/mol	logS: -4.91607	SlogP: 2.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0111097	Sterimol/B1: 2.84493	Sterimol/B2: 3.39325	Sterimol/B3: 3.5674
Sterimol/B4: 7.60875	Sterimol/L: 16.7738

Surface and Volume Properties
Accessible surface: 559.637	Positive charged surface: 219.64	Negative charged surface: 339.998	Volume: 293
Hydrophobic surface: 358.022	Hydrophilic surface: 201.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01602939
ENAMINE-ZINC05258402