MMsINC Database Search


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MMsINC code: MMs02223977

Type: Neutral
Formula: C₁₁H₁₁BrN₄O₂S

SMILES:

Brc1cnc(nc1C)NS(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C11H11BrN4O2S/c1-7-10(12)6-14-11(15-7)16-19(17,18)9-4-2-8(13)3-5-9/h2-6H,13H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.79053 kcal/mol

Physical Properties
Molecular Weight: 343.205 g/mol	logS: -3.67598	SlogP: 1.93052	Reactive groups: 0

Topological Properties
Globularity: 0.168314	Sterimol/B1: 2.48171	Sterimol/B2: 4.09161	Sterimol/B3: 5.45614
Sterimol/B4: 6.04718	Sterimol/L: 12.9929

Surface and Volume Properties
Accessible surface: 491.629	Positive charged surface: 249.377	Negative charged surface: 242.252	Volume: 253.375
Hydrophobic surface: 322.633	Hydrophilic surface: 168.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.