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MMsINC code: MMs03201292

Type: Neutral
Formula: C₁₂H₂₀BrN₃O₆S

SMILES:

BrCCSCC(N)C(=O)N(C(=O)CCC(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C12H20BrN3O6S/c13-3-4-23-6-8(15)11(20)16(5-10(18)19)9(17)2-1-7(14)12(21)22/h7-8H,1-6,14-15H2,(H,18,19)(H,21,22)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6861 kcal/mol

Physical Properties
Molecular Weight: 414.277 g/mol	logS: -1.58793	SlogP: -0.9263	Reactive groups: 1

Topological Properties
Globularity: 0.098565	Sterimol/B1: 3.63553	Sterimol/B2: 4.30642	Sterimol/B3: 4.90837
Sterimol/B4: 6.10608	Sterimol/L: 18.5166

Surface and Volume Properties
Accessible surface: 623.999	Positive charged surface: 345.57	Negative charged surface: 278.429	Volume: 319.25
Hydrophobic surface: 170.193	Hydrophilic surface: 453.806

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.