MMsINC Database Search


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MMsINC code: MMs00651483

Type: Neutral
Formula: C₁₅H₁₄BrNO₃S₂

SMILES:

Brc1cc(cc(OCC)c1O)\C=C/1\SC(=S)N(CC=C)C\1=O

InChI:

InChI=1/C15H14BrNO3S2/c1-3-5-17-14(19)12(22-15(17)21)8-9-6-10(16)13(18)11(7-9)20-4-2/h3,6-8,18H,1,4-5H2,2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6793 kcal/mol

Physical Properties
Molecular Weight: 400.317 g/mol	logS: -5.84021	SlogP: 3.9406	Reactive groups: 0

Topological Properties
Globularity: 0.0479272	Sterimol/B1: 2.55998	Sterimol/B2: 4.25666	Sterimol/B3: 4.31929
Sterimol/B4: 6.7115	Sterimol/L: 16.425

Surface and Volume Properties
Accessible surface: 583.05	Positive charged surface: 273.717	Negative charged surface: 309.333	Volume: 316
Hydrophobic surface: 335.872	Hydrophilic surface: 247.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.